4-[[(2-chlorophenyl)-(3-methoxyphenyl)methyl]carbamoylamino]butanoic acid

C19H21ClN2O4 — CID 122003514

IUPAC4-[[(2-chlorophenyl)-(3-methoxyphenyl)methyl]carbamoylamino]butanoic acid
SMILESCOc1cccc(C(NC(=O)NCCCC(=O)O)c2ccccc2Cl)c1
InChIInChI=1S/C19H21ClN2O4/c1-26-14-7-4-6-13(12-14)18(15-8-2-3-9-16(15)20)22-19(25)21-11-5-10-17(23)24/h2-4,6-9,12,18H,5,10-11H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyDVABSBKJKDQFCP-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.60
Rot. Bonds8

About 4-[[(2-chlorophenyl)-(3-methoxyphenyl)methyl]carbamoylamino]butanoic acid

4-[[(2-chlorophenyl)-(3-methoxyphenyl)methyl]carbamoylamino]butanoic acid (PubChem CID 122003514) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is 4-[[(2-chlorophenyl)-(3-methoxyphenyl)methyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(2-chlorophenyl)-(3-methoxyphenyl)methyl]carbamoylamino]butanoic acid
PubChem CID122003514
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name4-[[(2-chlorophenyl)-(3-methoxyphenyl)methyl]carbamoylamino]butanoic acid
SMILESCOc1cccc(C(NC(=O)NCCCC(=O)O)c2ccccc2Cl)c1
InChIInChI=1S/C19H21ClN2O4/c1-26-14-7-4-6-13(12-14)18(15-8-2-3-9-16(15)20)22-19(25)21-11-5-10-17(23)24/h2-4,6-9,12,18H,5,10-11H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyDVABSBKJKDQFCP-UHFFFAOYSA-N
XLogP3.60
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[(2-chlorophenyl)-(3-methoxyphenyl)methyl]carbamoyl-methylamino]propanoic acid
CID 122003516
4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid
CID 122015571
4-[[1-(2-chlorophenyl)-2-methylpropyl]carbamoylamino]butanoic acid
CID 122002394
1-[(2-chlorophenyl)-(3-methoxyphenyl)methyl]-3-[(2-oxo-1,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrol-6a-yl)methyl]urea
CID 167966334
N-[(2-chlorophenyl)-(3-methoxyphenyl)methyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119801663
N-[(2-chlorophenyl)-(3-methoxyphenyl)methyl]ethanamine
CID 61030140
4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
CID 54920471
7-[2-(3-methoxyphenyl)propanoylamino]heptanoic acid
CID 119350863
4-[[1-(3,4-dichlorophenyl)-3-methoxypropyl]carbamoylamino]butanoic acid
CID 122013713
3-(benzhydrylcarbamoylamino)propanoic acid
CID 108867375
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 27517836
1-[2-(3-methoxyphenyl)ethyl]-3-(1-phenylethyl)urea
CID 86992683

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-chlorophenyl)-(3-methoxyphenyl)methyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[(2-chlorophenyl)-(3-methoxyphenyl)methyl]carbamoylamino]butanoic acid (CID 122003514) is 4-[[(2-chlorophenyl)-(3-methoxyphenyl)methyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[(2-chlorophenyl)-(3-methoxyphenyl)methyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[(2-chlorophenyl)-(3-methoxyphenyl)methyl]carbamoylamino]butanoic acid is COc1cccc(C(NC(=O)NCCCC(=O)O)c2ccccc2Cl)c1.
What is the InChIKey of 4-[[(2-chlorophenyl)-(3-methoxyphenyl)methyl]carbamoylamino]butanoic acid?
The InChIKey is DVABSBKJKDQFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-26-14-7-4-6-13(12-14)18(15-8-2-3-9-16(15)20)22-19(25)21-11-5-10-17(23)24/h2-4,6-9,12,18H,5,10-11H2,1H3,(H,23,24)(H2,21,22,25).
What are the key properties of 4-[[(2-chlorophenyl)-(3-methoxyphenyl)methyl]carbamoylamino]butanoic acid?
4-[[(2-chlorophenyl)-(3-methoxyphenyl)methyl]carbamoylamino]butanoic acid has a molecular weight of 376.84 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chlorophenyl)-(3-methoxyphenyl)methyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122003514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).