4-[[[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]carbamoylamino]methyl]benzoic acid

C21H23N3O4 — CID 122085075

IUPAC4-[[[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]carbamoylamino]methyl]benzoic acid
SMILESCC(=O)N(Cc1ccc(NC(=O)NCc2ccc(C(=O)O)cc2)cc1)C1CC1
InChIInChI=1S/C21H23N3O4/c1-14(25)24(19-10-11-19)13-16-4-8-18(9-5-16)23-21(28)22-12-15-2-6-17(7-3-15)20(26)27/h2-9,19H,10-13H2,1H3,(H,26,27)(H2,22,23,28)
InChIKeySCEZWEXFXUUECI-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.22
Rot. Bonds7

About 4-[[[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]carbamoylamino]methyl]benzoic acid

4-[[[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]carbamoylamino]methyl]benzoic acid (PubChem CID 122085075) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-[[[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]carbamoylamino]methyl]benzoic acid
PubChem CID122085075
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name4-[[[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]carbamoylamino]methyl]benzoic acid
SMILESCC(=O)N(Cc1ccc(NC(=O)NCc2ccc(C(=O)O)cc2)cc1)C1CC1
InChIInChI=1S/C21H23N3O4/c1-14(25)24(19-10-11-19)13-16-4-8-18(9-5-16)23-21(28)22-12-15-2-6-17(7-3-15)20(26)27/h2-9,19H,10-13H2,1H3,(H,26,27)(H2,22,23,28)
InChIKeySCEZWEXFXUUECI-UHFFFAOYSA-N
XLogP3.22
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]carbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[acetyl(cyclopentyl)amino]methyl]benzoic acid
CID 20982029
4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid
CID 108894779
methyl 4-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoate
CID 47039872
(2R)-N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2-aminopropanamide;hydrochloride
CID 119328523
4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid
CID 122015420
N-[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]-2-(4-ethylphenyl)-2-methylpropanamide
CID 91644095
4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid
CID 106191193
4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218
4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid
CID 108909915
4-[[[cyclopropyl(4-hydroxybutyl)carbamoyl]amino]methyl]benzoic acid
CID 122020291
4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid
CID 108913960
4-[[[3-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]methyl]benzoic acid
CID 122085263

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]carbamoylamino]methyl]benzoic acid (CID 122085075) is 4-[[[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]carbamoylamino]methyl]benzoic acid is CC(=O)N(Cc1ccc(NC(=O)NCc2ccc(C(=O)O)cc2)cc1)C1CC1.
What is the InChIKey of 4-[[[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]carbamoylamino]methyl]benzoic acid?
The InChIKey is SCEZWEXFXUUECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-14(25)24(19-10-11-19)13-16-4-8-18(9-5-16)23-21(28)22-12-15-2-6-17(7-3-15)20(26)27/h2-9,19H,10-13H2,1H3,(H,26,27)(H2,22,23,28).
What are the key properties of 4-[[[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]carbamoylamino]methyl]benzoic acid?
4-[[[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]carbamoylamino]methyl]benzoic acid has a molecular weight of 381.43 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[[acetyl(cyclopropyl)amino]methyl]phenyl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122085075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).