1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;methane;1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]methyl]urea

C63H82N10O4 — CID 161042660

IUPAC1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;methane;1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]methyl]urea
SMILESC.C[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(CCN)cc1)c1cccc2ccccc12.C[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(CCNc2ncccn2)cc1)c1cccc2ccccc12
InChIInChI=1S/C33H40N6O2.C29H38N4O2.CH4/c1-26(30-10-4-8-29-7-2-3-9-31(29)30)37-33(40)39(20-6-19-38-21-23-41-24-22-38)25-28-13-11-27(12-14-28)15-18-36-32-34-16-5-17-35-32;1-23(27-9-4-7-26-6-2-3-8-28(26)27)31-29(34)33(17-5-16-32-18-20-35-21-19-32)22-25-12-10-24(11-13-25)14-15-30;/h2-5,7-14,16-17,26H,6,15,18-25H2,1H3,(H,37,40)(H,34,35,36);2-4,6-13,23H,5,14-22,30H2,1H3,(H,31,34);1H4/t26-;23-;/m00./s1
InChIKeyUBBSMNJNEWQILL-PTJDPVRDSA-N
MW1043.42 g/mol
LogP10.25
Rot. Bonds22

About 1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;methane;1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]methyl]urea

1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;methane;1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]methyl]urea (PubChem CID 161042660) has the molecular formula C63H82N10O4 and a molecular weight of 1043.42 g/mol. Its IUPAC name is 1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;methane;1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;methane;1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]methyl]urea
PubChem CID161042660
Molecular FormulaC63H82N10O4
Molecular Weight1043.42 g/mol
Exact Mass1042.65
IUPAC Name1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;methane;1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]methyl]urea
SMILESC.C[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(CCN)cc1)c1cccc2ccccc12.C[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(CCNc2ncccn2)cc1)c1cccc2ccccc12
InChIInChI=1S/C33H40N6O2.C29H38N4O2.CH4/c1-26(30-10-4-8-29-7-2-3-9-31(29)30)37-33(40)39(20-6-19-38-21-23-41-24-22-38)25-28-13-11-27(12-14-28)15-18-36-32-34-16-5-17-35-32;1-23(27-9-4-7-26-6-2-3-8-28(26)27)31-29(34)33(17-5-16-32-18-20-35-21-19-32)22-25-12-10-24(11-13-25)14-15-30;/h2-5,7-14,16-17,26H,6,15,18-25H2,1H3,(H,37,40)(H,34,35,36);2-4,6-13,23H,5,14-22,30H2,1H3,(H,31,34);1H4/t26-;23-;/m00./s1
InChIKeyUBBSMNJNEWQILL-PTJDPVRDSA-N
XLogP10.25
TPSA153.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.42
LogP ≤ 510.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;methane;1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]methyl]urea with MolForge

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Related Compounds

1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea;dihydrochloride
CID 69199650
4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]benzoic acid
CID 69242484
1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]urea
CID 59826298
1-[[4-[2-[1H-imidazol-2-yl(methyl)amino]ethyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
CID 69189353
1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
CID 59826247
1-[[4-(diethoxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea
CID 69240666
1-ethyl-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
CID 71056228
1-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
CID 59826189
1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(pyrrolidin-3-ylamino)methyl]phenyl]methyl]urea
CID 71050488
1-[[4-[[3-(benzylsulfonylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea
CID 71050493
1-[[4-[[3-[(Z)-benzylsulfonyliminomethyl]pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1R)-1-naphthalen-1-ylethyl]urea
CID 145471630
[3-tert-butyl-4-[[[4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]phenyl]sulfonylamino]methyl]phenyl]methylcarbamic acid
CID 69189923

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;methane;1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]methyl]urea?
The IUPAC name of 1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;methane;1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]methyl]urea (CID 161042660) is 1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;methane;1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]methyl]urea.
What is the SMILES notation for 1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;methane;1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]methyl]urea?
The canonical SMILES for 1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;methane;1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]methyl]urea is C.C[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(CCN)cc1)c1cccc2ccccc12.C[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(CCNc2ncccn2)cc1)c1cccc2ccccc12.
What is the InChIKey of 1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;methane;1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]methyl]urea?
The InChIKey is UBBSMNJNEWQILL-PTJDPVRDSA-N. The full InChI is InChI=1S/C33H40N6O2.C29H38N4O2.CH4/c1-26(30-10-4-8-29-7-2-3-9-31(29)30)37-33(40)39(20-6-19-38-21-23-41-24-22-38)25-28-13-11-27(12-14-28)15-18-36-32-34-16-5-17-35-32;1-23(27-9-4-7-26-6-2-3-8-28(26)27)31-29(34)33(17-5-16-32-18-20-35-21-19-32)22-25-12-10-24(11-13-25)14-15-30;/h2-5,7-14,16-17,26H,6,15,18-25H2,1H3,(H,37,40)(H,34,35,36);2-4,6-13,23H,5,14-22,30H2,1H3,(H,31,34);1H4/t26-;23-;/m00./s1.
What are the key properties of 1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;methane;1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]methyl]urea?
1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;methane;1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]methyl]urea has a molecular weight of 1043.42 g/mol, XLogP of 10.25, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;methane;1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]methyl]urea is sourced from PubChem (CID 161042660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).