4-[[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid

C21H24N2O5 — CID 122019601

IUPAC4-[[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid
SMILESCOc1ccc(OC)c(CN(C(=O)NCc2ccc(C(=O)O)cc2)C2CC2)c1
InChIInChI=1S/C21H24N2O5/c1-27-18-9-10-19(28-2)16(11-18)13-23(17-7-8-17)21(26)22-12-14-3-5-15(6-4-14)20(24)25/h3-6,9-11,17H,7-8,12-13H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyVEBMOEJEUCKNHP-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.28
Rot. Bonds8

About 4-[[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid

4-[[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid (PubChem CID 122019601) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 4-[[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid
PubChem CID122019601
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name4-[[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid
SMILESCOc1ccc(OC)c(CN(C(=O)NCc2ccc(C(=O)O)cc2)C2CC2)c1
InChIInChI=1S/C21H24N2O5/c1-27-18-9-10-19(28-2)16(11-18)13-23(17-7-8-17)21(26)22-12-14-3-5-15(6-4-14)20(24)25/h3-6,9-11,17H,7-8,12-13H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyVEBMOEJEUCKNHP-UHFFFAOYSA-N
XLogP3.28
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]pyridine-4-carboxylic acid
CID 122055177
4-[[[cyclopropylmethyl-[(2,4-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid
CID 122020500
4-[[[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzoic acid
CID 122019707
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzamide
CID 33078482
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-4-(ethylsulfanylmethyl)benzamide
CID 55872323
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]naphthalene-2-carboxamide
CID 33078186
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-fluoro-4-methoxybenzamide
CID 33081027
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 33081136
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-4-nitrobenzamide
CID 33078016
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]pyrazine-2-carboxamide
CID 33078253
1-[(5-fluoro-2-methoxy-4-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 163916221
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-2-ethoxyacetamide
CID 52574681

Frequently Asked Questions

What is the IUPAC name of 4-[[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid (CID 122019601) is 4-[[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid is COc1ccc(OC)c(CN(C(=O)NCc2ccc(C(=O)O)cc2)C2CC2)c1.
What is the InChIKey of 4-[[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid?
The InChIKey is VEBMOEJEUCKNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-27-18-9-10-19(28-2)16(11-18)13-23(17-7-8-17)21(26)22-12-14-3-5-15(6-4-14)20(24)25/h3-6,9-11,17H,7-8,12-13H2,1-2H3,(H,22,26)(H,24,25).
What are the key properties of 4-[[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid?
4-[[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid has a molecular weight of 384.43 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122019601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).