3-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]propanoic acid

C16H23N3O3 — CID 119123950

IUPAC3-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCCC1CNC(=O)Nc1ccccc1
InChIInChI=1S/C16H23N3O3/c20-15(21)9-11-19-10-5-4-8-14(19)12-17-16(22)18-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,20,21)(H2,17,18,22)
InChIKeyNJUYXNVKZOMHNC-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.14
Rot. Bonds6

About 3-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]propanoic acid

3-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]propanoic acid (PubChem CID 119123950) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]propanoic acid
PubChem CID119123950
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name3-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCCCC1CNC(=O)Nc1ccccc1
InChIInChI=1S/C16H23N3O3/c20-15(21)9-11-19-10-5-4-8-14(19)12-17-16(22)18-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,20,21)(H2,17,18,22)
InChIKeyNJUYXNVKZOMHNC-UHFFFAOYSA-N
XLogP2.14
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclohexylmethyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide
CID 55626345
3-[(2R)-2-benzylpiperidin-1-yl]propanoic acid
CID 97214231
1-[[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-2-yl]methyl]-3-phenylurea
CID 120902751
N-(5-chloro-2-fluorophenyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide
CID 55626041
1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea
CID 97016233
1-[[1-[4-(methylamino)butanoyl]piperidin-2-yl]methyl]-3-phenylurea
CID 119728803
N-(3-methylsulfonylphenyl)-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide
CID 42956011
N-methyl-N-[(2-methylphenyl)methyl]-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide
CID 78860482
1-[[1-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]piperidin-2-yl]methyl]-3-phenylurea
CID 78860486
2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 71897626
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]acetamide
CID 55601037
3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride
CID 119934761

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]propanoic acid (CID 119123950) is 3-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]propanoic acid is O=C(O)CCN1CCCCC1CNC(=O)Nc1ccccc1.
What is the InChIKey of 3-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]propanoic acid?
The InChIKey is NJUYXNVKZOMHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c20-15(21)9-11-19-10-5-4-8-14(19)12-17-16(22)18-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,20,21)(H2,17,18,22).
What are the key properties of 3-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]propanoic acid?
3-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]propanoic acid has a molecular weight of 305.38 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 119123950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).