3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid

C26H34N4O5 — CID 54061190

IUPAC3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid
SMILESCOc1cc(N(C(C)=O)C2CCN(C(C)CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C26H34N4O5/c1-17-7-5-6-8-22(17)27-26(34)28-23-10-9-21(16-24(23)35-4)30(19(3)31)20-11-13-29(14-12-20)18(2)15-25(32)33/h5-10,16,18,20H,11-15H2,1-4H3,(H,32,33)(H2,27,28,34)
InChIKeyLZUVJCDNWPVXSF-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.33
Rot. Bonds8

About 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid

3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid (PubChem CID 54061190) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid
PubChem CID54061190
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid
SMILESCOc1cc(N(C(C)=O)C2CCN(C(C)CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C26H34N4O5/c1-17-7-5-6-8-22(17)27-26(34)28-23-10-9-21(16-24(23)35-4)30(19(3)31)20-11-13-29(14-12-20)18(2)15-25(32)33/h5-10,16,18,20H,11-15H2,1-4H3,(H,32,33)(H2,27,28,34)
InChIKeyLZUVJCDNWPVXSF-UHFFFAOYSA-N
XLogP4.33
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[1-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 54341410
4-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-propylamino]-3-methylbutanoic acid
CID 54199386
2-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]acetic acid
CID 70073740
4-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-methylbutanoic acid
CID 57296803
3-[N-(1-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]propanoic acid
CID 70087984
3-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl-methylamino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 70088376
3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-[(3,4-dimethoxybenzoyl)amino]propanoic acid
CID 18404567
3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]pyrrolidin-1-yl]-3-phenylpropanoic acid
CID 70121477
3-[3-[[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]methyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 70090647
3-[N-(3-acetamidopropyl)-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-3-phenylpropanoic acid
CID 57031354
3-[4-[2-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]ethyl]azepin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 54525538
3-[3-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 70087815

Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid?
The IUPAC name of 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid (CID 54061190) is 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid.
What is the SMILES notation for 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid?
The canonical SMILES for 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid is COc1cc(N(C(C)=O)C2CCN(C(C)CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid?
The InChIKey is LZUVJCDNWPVXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-17-7-5-6-8-22(17)27-26(34)28-23-10-9-21(16-24(23)35-4)30(19(3)31)20-11-13-29(14-12-20)18(2)15-25(32)33/h5-10,16,18,20H,11-15H2,1-4H3,(H,32,33)(H2,27,28,34).
What are the key properties of 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid?
3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid has a molecular weight of 482.58 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 54061190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).