3-[1-[(4-carbamoyl-2-methylphenyl)carbamoyl]piperidin-3-yl]propanoic acid

C17H23N3O4 — CID 146096658

IUPAC3-[1-[(4-carbamoyl-2-methylphenyl)carbamoyl]piperidin-3-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1NC(=O)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C17H23N3O4/c1-11-9-13(16(18)23)5-6-14(11)19-17(24)20-8-2-3-12(10-20)4-7-15(21)22/h5-6,9,12H,2-4,7-8,10H2,1H3,(H2,18,23)(H,19,24)(H,21,22)
InChIKeyLNIVBWBTKASFIS-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.20
Rot. Bonds5

About 3-[1-[(4-carbamoyl-2-methylphenyl)carbamoyl]piperidin-3-yl]propanoic acid

3-[1-[(4-carbamoyl-2-methylphenyl)carbamoyl]piperidin-3-yl]propanoic acid (PubChem CID 146096658) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[1-[(4-carbamoyl-2-methylphenyl)carbamoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(4-carbamoyl-2-methylphenyl)carbamoyl]piperidin-3-yl]propanoic acid
PubChem CID146096658
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name3-[1-[(4-carbamoyl-2-methylphenyl)carbamoyl]piperidin-3-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1NC(=O)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C17H23N3O4/c1-11-9-13(16(18)23)5-6-14(11)19-17(24)20-8-2-3-12(10-20)4-7-15(21)22/h5-6,9,12H,2-4,7-8,10H2,1H3,(H2,18,23)(H,19,24)(H,21,22)
InChIKeyLNIVBWBTKASFIS-UHFFFAOYSA-N
XLogP2.20
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-carbamoyl-2-methylphenyl)azocane-1-carboxamide
CID 74244825
2-[1-[(2,4-dimethylphenyl)carbamoyl]piperidin-3-yl]acetic acid
CID 62690811
3-[(3R)-1-(4-fluoro-3-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 95031817
3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 62656715
3-[1-[(5-methyl-3-pyridinyl)carbamoyl]piperidin-3-yl]propanoic acid
CID 107586080
3-[1-(4-hydroxy-2-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 107670760
3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid
CID 124681890
(3S)-N-(5-carbamoyl-2-methylphenyl)-3-methoxypiperidine-1-carboxamide
CID 124606170
N-(5-carbamoyl-2-methylphenyl)-3-methoxypiperidine-1-carboxamide
CID 118788092
4-[[2-(4-aminopiperidin-1-yl)acetyl]amino]-3-methylbenzamide
CID 79322701
(3S)-3-amino-N-(4-methoxy-2-methylphenyl)piperidine-1-carboxamide
CID 125179914
3-[1-(1,2,4-triazin-3-ylcarbamoyl)piperidin-3-yl]propanoic acid
CID 114388651

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-carbamoyl-2-methylphenyl)carbamoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[(4-carbamoyl-2-methylphenyl)carbamoyl]piperidin-3-yl]propanoic acid (CID 146096658) is 3-[1-[(4-carbamoyl-2-methylphenyl)carbamoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(4-carbamoyl-2-methylphenyl)carbamoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[(4-carbamoyl-2-methylphenyl)carbamoyl]piperidin-3-yl]propanoic acid is Cc1cc(C(N)=O)ccc1NC(=O)N1CCCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-[(4-carbamoyl-2-methylphenyl)carbamoyl]piperidin-3-yl]propanoic acid?
The InChIKey is LNIVBWBTKASFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-11-9-13(16(18)23)5-6-14(11)19-17(24)20-8-2-3-12(10-20)4-7-15(21)22/h5-6,9,12H,2-4,7-8,10H2,1H3,(H2,18,23)(H,19,24)(H,21,22).
What are the key properties of 3-[1-[(4-carbamoyl-2-methylphenyl)carbamoyl]piperidin-3-yl]propanoic acid?
3-[1-[(4-carbamoyl-2-methylphenyl)carbamoyl]piperidin-3-yl]propanoic acid has a molecular weight of 333.39 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-carbamoyl-2-methylphenyl)carbamoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 146096658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).