4-[2-[N-acetyl-4-[cyclopropyl-[(2-methylphenyl)carbamoyl]amino]-3-methoxyanilino]ethoxy]benzoic acid

C29H31N3O6 — CID 23512197

IUPAC4-[2-[N-acetyl-4-[cyclopropyl-[(2-methylphenyl)carbamoyl]amino]-3-methoxyanilino]ethoxy]benzoic acid
SMILESCOc1cc(N(CCOc2ccc(C(=O)O)cc2)C(C)=O)ccc1N(C(=O)Nc1ccccc1C)C1CC1
InChIInChI=1S/C29H31N3O6/c1-19-6-4-5-7-25(19)30-29(36)32(22-10-11-22)26-15-12-23(18-27(26)37-3)31(20(2)33)16-17-38-24-13-8-21(9-14-24)28(34)35/h4-9,12-15,18,22H,10-11,16-17H2,1-3H3,(H,30,36)(H,34,35)
InChIKeyJIPJKNQYTTWAHB-UHFFFAOYSA-N
MW517.58 g/mol
LogP5.33
Rot. Bonds10

About 4-[2-[N-acetyl-4-[cyclopropyl-[(2-methylphenyl)carbamoyl]amino]-3-methoxyanilino]ethoxy]benzoic acid

4-[2-[N-acetyl-4-[cyclopropyl-[(2-methylphenyl)carbamoyl]amino]-3-methoxyanilino]ethoxy]benzoic acid (PubChem CID 23512197) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is 4-[2-[N-acetyl-4-[cyclopropyl-[(2-methylphenyl)carbamoyl]amino]-3-methoxyanilino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[N-acetyl-4-[cyclopropyl-[(2-methylphenyl)carbamoyl]amino]-3-methoxyanilino]ethoxy]benzoic acid
PubChem CID23512197
Molecular FormulaC29H31N3O6
Molecular Weight517.58 g/mol
Exact Mass517.22
IUPAC Name4-[2-[N-acetyl-4-[cyclopropyl-[(2-methylphenyl)carbamoyl]amino]-3-methoxyanilino]ethoxy]benzoic acid
SMILESCOc1cc(N(CCOc2ccc(C(=O)O)cc2)C(C)=O)ccc1N(C(=O)Nc1ccccc1C)C1CC1
InChIInChI=1S/C29H31N3O6/c1-19-6-4-5-7-25(19)30-29(36)32(22-10-11-22)26-15-12-23(18-27(26)37-3)31(20(2)33)16-17-38-24-13-8-21(9-14-24)28(34)35/h4-9,12-15,18,22H,10-11,16-17H2,1-3H3,(H,30,36)(H,34,35)
InChIKeyJIPJKNQYTTWAHB-UHFFFAOYSA-N
XLogP5.33
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-[N-(2-cyclohexylacetyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethoxy]benzoate
CID 91223503
4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid
CID 20738315
4-[2-[cyclopropyl-[2-[3-methoxy-4-[[(Z)-1-(2-methylanilino)hex-1-enyl]amino]phenyl]acetyl]amino]ethoxy]benzoic acid
CID 142036552
3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid
CID 54061190
3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-benzylamino]propanoic acid
CID 70086991
3-(N-acetyl-4-phenoxyanilino)-N-(2-methylphenyl)propanamide
CID 113132296
3-[[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetyl]-propylamino]propanoic acid
CID 18315254
N-cyclopropyl-3-[[4-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]methoxy]benzoyl]amino]-4-methyl-N-phenylbenzamide
CID 67207223
methyl 4-[2-[4-[(2-bromophenyl)carbamoylamino]-3-methoxy-N-(4-oxobutanoyl)anilino]ethoxy]benzoate
CID 91246602
3-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61452697
4-[2-[2-[(4-methoxybenzoyl)amino]phenoxy]ethoxy]benzoic acid
CID 68690130
3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-methylamino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 70088376

Frequently Asked Questions

What is the IUPAC name of 4-[2-[N-acetyl-4-[cyclopropyl-[(2-methylphenyl)carbamoyl]amino]-3-methoxyanilino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[N-acetyl-4-[cyclopropyl-[(2-methylphenyl)carbamoyl]amino]-3-methoxyanilino]ethoxy]benzoic acid (CID 23512197) is 4-[2-[N-acetyl-4-[cyclopropyl-[(2-methylphenyl)carbamoyl]amino]-3-methoxyanilino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[N-acetyl-4-[cyclopropyl-[(2-methylphenyl)carbamoyl]amino]-3-methoxyanilino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[N-acetyl-4-[cyclopropyl-[(2-methylphenyl)carbamoyl]amino]-3-methoxyanilino]ethoxy]benzoic acid is COc1cc(N(CCOc2ccc(C(=O)O)cc2)C(C)=O)ccc1N(C(=O)Nc1ccccc1C)C1CC1.
What is the InChIKey of 4-[2-[N-acetyl-4-[cyclopropyl-[(2-methylphenyl)carbamoyl]amino]-3-methoxyanilino]ethoxy]benzoic acid?
The InChIKey is JIPJKNQYTTWAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O6/c1-19-6-4-5-7-25(19)30-29(36)32(22-10-11-22)26-15-12-23(18-27(26)37-3)31(20(2)33)16-17-38-24-13-8-21(9-14-24)28(34)35/h4-9,12-15,18,22H,10-11,16-17H2,1-3H3,(H,30,36)(H,34,35).
What are the key properties of 4-[2-[N-acetyl-4-[cyclopropyl-[(2-methylphenyl)carbamoyl]amino]-3-methoxyanilino]ethoxy]benzoic acid?
4-[2-[N-acetyl-4-[cyclopropyl-[(2-methylphenyl)carbamoyl]amino]-3-methoxyanilino]ethoxy]benzoic acid has a molecular weight of 517.58 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[N-acetyl-4-[cyclopropyl-[(2-methylphenyl)carbamoyl]amino]-3-methoxyanilino]ethoxy]benzoic acid is sourced from PubChem (CID 23512197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).