4-[[[3-(pentan-2-ylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid

C20H29N3O4 — CID 122019649

IUPAC4-[[[3-(pentan-2-ylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCCCC(C)NC(=O)C1CCCN(C(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C20H29N3O4/c1-3-5-14(2)22-18(24)17-6-4-11-23(13-17)20(27)21-12-15-7-9-16(10-8-15)19(25)26/h7-10,14,17H,3-6,11-13H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)
InChIKeyFGSPSBKOGMMNPD-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.61
Rot. Bonds7

About 4-[[[3-(pentan-2-ylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid

4-[[[3-(pentan-2-ylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122019649) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[[[3-(pentan-2-ylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-(pentan-2-ylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
PubChem CID122019649
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name4-[[[3-(pentan-2-ylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
SMILESCCCC(C)NC(=O)C1CCCN(C(=O)NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C20H29N3O4/c1-3-5-14(2)22-18(24)17-6-4-11-23(13-17)20(27)21-12-15-7-9-16(10-8-15)19(25)26/h7-10,14,17H,3-6,11-13H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)
InChIKeyFGSPSBKOGMMNPD-UHFFFAOYSA-N
XLogP2.61
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020589
1-(2-amino-2-phenylpropanoyl)-N-pentan-2-ylpiperidine-3-carboxamide;hydrochloride
CID 120591036
4-[[(3-aminopiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 61403953
4-[[(3-pyrrolidin-1-ylazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122019519
4-[[(3-methylsulfonylazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122020615
1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122015342
4-[[[3-(benzamidomethyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020331
4-[[[1-[(2-fluorophenyl)carbamoyl]piperidine-3-carbonyl]amino]methyl]benzoic acid
CID 119353294
(3S)-1-(2,6-difluorobenzoyl)-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 94367549
1-(2-methoxy-2-phenylacetyl)-N-pentan-2-ylpiperidine-3-carboxamide
CID 49404500
(3R)-1-[(4-chlorophenyl)methyl]-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 94008875
3-N-(5-methylhexan-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 24659153

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(pentan-2-ylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-(pentan-2-ylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid (CID 122019649) is 4-[[[3-(pentan-2-ylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-(pentan-2-ylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-(pentan-2-ylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid is CCCC(C)NC(=O)C1CCCN(C(=O)NCc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[[3-(pentan-2-ylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is FGSPSBKOGMMNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-3-5-14(2)22-18(24)17-6-4-11-23(13-17)20(27)21-12-15-7-9-16(10-8-15)19(25)26/h7-10,14,17H,3-6,11-13H2,1-2H3,(H,21,27)(H,22,24)(H,25,26).
What are the key properties of 4-[[[3-(pentan-2-ylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid?
4-[[[3-(pentan-2-ylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 375.47 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(pentan-2-ylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122019649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).