1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-3-carboxylic acid

C18H25N3O4 — CID 122077559

IUPAC1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCCC(C)NC(=O)c1ccc(NC(=O)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C18H25N3O4/c1-3-12(2)19-16(22)13-6-8-15(9-7-13)20-18(25)21-10-4-5-14(11-21)17(23)24/h6-9,12,14H,3-5,10-11H2,1-2H3,(H,19,22)(H,20,25)(H,23,24)
InChIKeyNLLNAQGWVQQSHS-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.54
Rot. Bonds5

About 1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-3-carboxylic acid

1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122077559) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122077559
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCCC(C)NC(=O)c1ccc(NC(=O)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C18H25N3O4/c1-3-12(2)19-16(22)13-6-8-15(9-7-13)20-18(25)21-10-4-5-14(11-21)17(23)24/h6-9,12,14H,3-5,10-11H2,1-2H3,(H,19,22)(H,20,25)(H,23,24)
InChIKeyNLLNAQGWVQQSHS-UHFFFAOYSA-N
XLogP2.54
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122077567
(3S)-3-N-[(2R)-butan-2-yl]-1-N-(4-fluorophenyl)piperidine-1,3-dicarboxamide
CID 7435345
(2S,6S)-N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 100847173
(3S)-3-hydroxy-N-[4-(propan-2-ylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 94165774
(3R)-3-hydroxy-N-[4-(propan-2-ylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 94165775
1-N,4-N-bis[4-(butan-2-ylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17201637
(3R)-3-N-[(2S)-butan-2-yl]-1-N-[4-(propylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 95116187
(3S)-3-N-[(2S)-butan-2-yl]-1-N-[4-(2-methylpropylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 95116201
1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122079098
3-N-(5-methylhexan-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 24659153
1-[(4-acetylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031650
(3S)-3-N-[4-(methylcarbamoyl)phenyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9091528

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-3-carboxylic acid (CID 122077559) is 1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-3-carboxylic acid is CCC(C)NC(=O)c1ccc(NC(=O)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is NLLNAQGWVQQSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-3-12(2)19-16(22)13-6-8-15(9-7-13)20-18(25)21-10-4-5-14(11-21)17(23)24/h6-9,12,14H,3-5,10-11H2,1-2H3,(H,19,22)(H,20,25)(H,23,24).
What are the key properties of 1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-3-carboxylic acid?
1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122077559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).