4-[[1-(2-phenylacetyl)piperidin-3-yl]carbamoylamino]butanoic acid

C18H25N3O4 — CID 122013601

IUPAC4-[[1-(2-phenylacetyl)piperidin-3-yl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NC1CCCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C18H25N3O4/c22-16(12-14-6-2-1-3-7-14)21-11-5-8-15(13-21)20-18(25)19-10-4-9-17(23)24/h1-3,6-7,15H,4-5,8-13H2,(H,23,24)(H2,19,20,25)
InChIKeyCTHHORSWSAICOK-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.38
Rot. Bonds7

About 4-[[1-(2-phenylacetyl)piperidin-3-yl]carbamoylamino]butanoic acid

4-[[1-(2-phenylacetyl)piperidin-3-yl]carbamoylamino]butanoic acid (PubChem CID 122013601) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[[1-(2-phenylacetyl)piperidin-3-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(2-phenylacetyl)piperidin-3-yl]carbamoylamino]butanoic acid
PubChem CID122013601
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name4-[[1-(2-phenylacetyl)piperidin-3-yl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NC1CCCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C18H25N3O4/c22-16(12-14-6-2-1-3-7-14)21-11-5-8-15(13-21)20-18(25)19-10-4-9-17(23)24/h1-3,6-7,15H,4-5,8-13H2,(H,23,24)(H2,19,20,25)
InChIKeyCTHHORSWSAICOK-UHFFFAOYSA-N
XLogP1.38
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[1-(2-phenylacetyl)piperidin-3-yl]propanamide
CID 127187955
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860
N-[1-[2-(4-aminophenyl)acetyl]piperidin-3-yl]butanamide
CID 119761681
benzyl N-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]carbamate
CID 66566590
7-[(1-methylpiperidin-3-yl)carbamoylamino]heptanoic acid
CID 61223092
1-(3-aminopiperidin-1-yl)-2-phenylethanone;hydrochloride
CID 112756506
1-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylethanone
CID 3296338
(3S)-1-(3-phenylpropanoyl)-N-[(3R)-1-(3-phenylpropanoyl)piperidin-3-yl]piperidine-3-carboxamide
CID 102220745
N-[(3R)-1-(2-pyridin-4-ylacetyl)piperidin-3-yl]propanamide
CID 95635726
N-[1-(2-pyridin-4-ylacetyl)piperidin-3-yl]propanamide
CID 56795097
3-[[1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]carbamoylamino]propanoic acid
CID 131934062
1-[(3S)-1-benzoylpiperidin-3-yl]-3-ethylurea
CID 95315387

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-phenylacetyl)piperidin-3-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[1-(2-phenylacetyl)piperidin-3-yl]carbamoylamino]butanoic acid (CID 122013601) is 4-[[1-(2-phenylacetyl)piperidin-3-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[1-(2-phenylacetyl)piperidin-3-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[1-(2-phenylacetyl)piperidin-3-yl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NC1CCCN(C(=O)Cc2ccccc2)C1.
What is the InChIKey of 4-[[1-(2-phenylacetyl)piperidin-3-yl]carbamoylamino]butanoic acid?
The InChIKey is CTHHORSWSAICOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c22-16(12-14-6-2-1-3-7-14)21-11-5-8-15(13-21)20-18(25)19-10-4-9-17(23)24/h1-3,6-7,15H,4-5,8-13H2,(H,23,24)(H2,19,20,25).
What are the key properties of 4-[[1-(2-phenylacetyl)piperidin-3-yl]carbamoylamino]butanoic acid?
4-[[1-(2-phenylacetyl)piperidin-3-yl]carbamoylamino]butanoic acid has a molecular weight of 347.42 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-phenylacetyl)piperidin-3-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122013601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).