1-[[4-(dimethylamino)phenyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(3-morpholin-4-ylpropyl)urea

C29H44N4O2 — CID 42701635

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(3-morpholin-4-ylpropyl)urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N(CCCN1CCOCC1)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C29H44N4O2/c1-22(2)26-9-7-10-27(23(3)4)28(26)30-29(34)33(16-8-15-32-17-19-35-20-18-32)21-24-11-13-25(14-12-24)31(5)6/h7,9-14,22-23H,8,15-21H2,1-6H3,(H,30,34)
InChIKeySMXQHNFTZRKKOY-UHFFFAOYSA-N
MW480.70 g/mol
LogP5.76
Rot. Bonds10

About 1-[[4-(dimethylamino)phenyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(3-morpholin-4-ylpropyl)urea

1-[[4-(dimethylamino)phenyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(3-morpholin-4-ylpropyl)urea (PubChem CID 42701635) has the molecular formula C29H44N4O2 and a molecular weight of 480.70 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(3-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(3-morpholin-4-ylpropyl)urea
PubChem CID42701635
Molecular FormulaC29H44N4O2
Molecular Weight480.70 g/mol
Exact Mass480.35
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(3-morpholin-4-ylpropyl)urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N(CCCN1CCOCC1)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C29H44N4O2/c1-22(2)26-9-7-10-27(23(3)4)28(26)30-29(34)33(16-8-15-32-17-19-35-20-18-32)21-24-11-13-25(14-12-24)31(5)6/h7,9-14,22-23H,8,15-21H2,1-6H3,(H,30,34)
InChIKeySMXQHNFTZRKKOY-UHFFFAOYSA-N
XLogP5.76
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.70
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methylphenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 42701638
1-[(3,4-dimethoxyphenyl)methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(2-morpholin-4-ylethyl)urea
CID 42696198
3-(2-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea
CID 42706414
1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
CID 42706419
3-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(2-morpholin-4-ylethyl)urea
CID 42706411
N-[[4-(dimethylamino)phenyl]methyl]-N-(3-morpholin-4-ylpropyl)hexanamide
CID 42701623
1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4614137
4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]benzoic acid
CID 69242484
1-[(3-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(4-propan-2-ylphenyl)urea
CID 17042756
N-[[4-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide
CID 42706400
1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
CID 59826247
1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea;dihydrochloride
CID 69199650

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(3-morpholin-4-ylpropyl)urea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(3-morpholin-4-ylpropyl)urea (CID 42701635) is 1-[[4-(dimethylamino)phenyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(3-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(3-morpholin-4-ylpropyl)urea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(3-morpholin-4-ylpropyl)urea is CC(C)c1cccc(C(C)C)c1NC(=O)N(CCCN1CCOCC1)Cc1ccc(N(C)C)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(3-morpholin-4-ylpropyl)urea?
The InChIKey is SMXQHNFTZRKKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O2/c1-22(2)26-9-7-10-27(23(3)4)28(26)30-29(34)33(16-8-15-32-17-19-35-20-18-32)21-24-11-13-25(14-12-24)31(5)6/h7,9-14,22-23H,8,15-21H2,1-6H3,(H,30,34).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(3-morpholin-4-ylpropyl)urea?
1-[[4-(dimethylamino)phenyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(3-morpholin-4-ylpropyl)urea has a molecular weight of 480.70 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-(3-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 42701635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).