4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]benzoic acid

C28H33N3O4 — CID 69242484

IUPAC4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]benzoic acid
SMILESCC(NC(=O)N(CCCN1CCOCC1)Cc1ccc(C(=O)O)cc1)c1cccc2ccccc12
InChIInChI=1S/C28H33N3O4/c1-21(25-9-4-7-23-6-2-3-8-26(23)25)29-28(34)31(15-5-14-30-16-18-35-19-17-30)20-22-10-12-24(13-11-22)27(32)33/h2-4,6-13,21H,5,14-20H2,1H3,(H,29,34)(H,32,33)
InChIKeyZJBRKQGWBFAKIS-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.53
Rot. Bonds9

About 4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]benzoic acid

4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]benzoic acid (PubChem CID 69242484) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is 4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]benzoic acid
PubChem CID69242484
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]benzoic acid
SMILESCC(NC(=O)N(CCCN1CCOCC1)Cc1ccc(C(=O)O)cc1)c1cccc2ccccc12
InChIInChI=1S/C28H33N3O4/c1-21(25-9-4-7-23-6-2-3-8-26(23)25)29-28(34)31(15-5-14-30-16-18-35-19-17-30)20-22-10-12-24(13-11-22)27(32)33/h2-4,6-13,21H,5,14-20H2,1H3,(H,29,34)(H,32,33)
InChIKeyZJBRKQGWBFAKIS-UHFFFAOYSA-N
XLogP4.53
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]urea
CID 59826298
1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(pyrrolidin-3-ylamino)methyl]phenyl]methyl]urea
CID 71050488
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-[[3-(benzylsulfonylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea
CID 71050493
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
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 4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]benzoic acid (CID 69242484) is 4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]benzoic acid is CC(NC(=O)N(CCCN1CCOCC1)Cc1ccc(C(=O)O)cc1)c1cccc2ccccc12.
What is the InChIKey of 4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]benzoic acid?
The InChIKey is ZJBRKQGWBFAKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-21(25-9-4-7-23-6-2-3-8-26(23)25)29-28(34)31(15-5-14-30-16-18-35-19-17-30)20-22-10-12-24(13-11-22)27(32)33/h2-4,6-13,21H,5,14-20H2,1H3,(H,29,34)(H,32,33).
What are the key properties of 4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]benzoic acid?
4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]benzoic acid has a molecular weight of 475.59 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 69242484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).