2-[1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidin-4-yl]acetic acid

C17H22ClN3O4 — CID 119178610

IUPAC2-[1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)CNC(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClN3O4/c18-14-3-1-13(2-4-14)10-19-17(25)20-11-15(22)21-7-5-12(6-8-21)9-16(23)24/h1-4,12H,5-11H2,(H,23,24)(H2,19,20,25)
InChIKeyVWTBVJBXICTJNU-UHFFFAOYSA-N
MW367.83 g/mol
LogP1.85
Rot. Bonds6

About 2-[1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidin-4-yl]acetic acid

2-[1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidin-4-yl]acetic acid (PubChem CID 119178610) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is 2-[1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidin-4-yl]acetic acid
PubChem CID119178610
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC Name2-[1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)CNC(=O)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClN3O4/c18-14-3-1-13(2-4-14)10-19-17(25)20-11-15(22)21-7-5-12(6-8-21)9-16(23)24/h1-4,12H,5-11H2,(H,23,24)(H2,19,20,25)
InChIKeyVWTBVJBXICTJNU-UHFFFAOYSA-N
XLogP1.85
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]pyrrolidine-3-carboxylic acid
CID 119354501
1-[(4-chlorophenyl)methyl]-3-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]urea
CID 119396282
1-benzyl-3-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-oxoethyl]urea
CID 46555188
1-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]urea
CID 120656650
1-benzyl-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]urea
CID 39581113
N-(2-aminoethyl)-1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidine-3-carboxamide
CID 119480384
1-[(4-aminophenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]urea
CID 67256914
2-[1-(benzylcarbamoyl)piperidin-4-yl]acetic acid
CID 79608761
1-[2-[(4-nitrophenyl)methylcarbamoylamino]acetyl]piperidine-4-carboxylic acid
CID 119349300
N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111440705
1-[2-[(2S)-2-[(1R)-1-aminoethyl]morpholin-4-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]urea
CID 99776153
1-[(4-aminophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 53261396

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidin-4-yl]acetic acid (CID 119178610) is 2-[1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)CNC(=O)NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidin-4-yl]acetic acid?
The InChIKey is VWTBVJBXICTJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O4/c18-14-3-1-13(2-4-14)10-19-17(25)20-11-15(22)21-7-5-12(6-8-21)9-16(23)24/h1-4,12H,5-11H2,(H,23,24)(H2,19,20,25).
What are the key properties of 2-[1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidin-4-yl]acetic acid?
2-[1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidin-4-yl]acetic acid has a molecular weight of 367.83 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(4-chlorophenyl)methylcarbamoylamino]acetyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 119178610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).