3-[4-[(2-chloro-4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid

C21H29ClN2O3 — CID 67844587

IUPAC3-[4-[(2-chloro-4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(NC(=O)c2ccc(C3CCNCC3)cc2Cl)CC1
InChIInChI=1S/C21H29ClN2O3/c22-19-13-16(15-9-11-23-12-10-15)4-7-18(19)21(27)24-17-5-1-14(2-6-17)3-8-20(25)26/h4,7,13-15,17,23H,1-3,5-6,8-12H2,(H,24,27)(H,25,26)
InChIKeyUCLGDZYBMUBNPJ-UHFFFAOYSA-N
MW392.93 g/mol
LogP3.96
Rot. Bonds6

About 3-[4-[(2-chloro-4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid

3-[4-[(2-chloro-4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid (PubChem CID 67844587) has the molecular formula C21H29ClN2O3 and a molecular weight of 392.93 g/mol. Its IUPAC name is 3-[4-[(2-chloro-4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-chloro-4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid
PubChem CID67844587
Molecular FormulaC21H29ClN2O3
Molecular Weight392.93 g/mol
Exact Mass392.19
IUPAC Name3-[4-[(2-chloro-4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(NC(=O)c2ccc(C3CCNCC3)cc2Cl)CC1
InChIInChI=1S/C21H29ClN2O3/c22-19-13-16(15-9-11-23-12-10-15)4-7-18(19)21(27)24-17-5-1-14(2-6-17)3-8-20(25)26/h4,7,13-15,17,23H,1-3,5-6,8-12H2,(H,24,27)(H,25,26)
InChIKeyUCLGDZYBMUBNPJ-UHFFFAOYSA-N
XLogP3.96
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chloro-4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid?
The IUPAC name of 3-[4-[(2-chloro-4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid (CID 67844587) is 3-[4-[(2-chloro-4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-chloro-4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid?
The canonical SMILES for 3-[4-[(2-chloro-4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid is O=C(O)CCC1CCC(NC(=O)c2ccc(C3CCNCC3)cc2Cl)CC1.
What is the InChIKey of 3-[4-[(2-chloro-4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid?
The InChIKey is UCLGDZYBMUBNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O3/c22-19-13-16(15-9-11-23-12-10-15)4-7-18(19)21(27)24-17-5-1-14(2-6-17)3-8-20(25)26/h4,7,13-15,17,23H,1-3,5-6,8-12H2,(H,24,27)(H,25,26).
What are the key properties of 3-[4-[(2-chloro-4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid?
3-[4-[(2-chloro-4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid has a molecular weight of 392.93 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chloro-4-piperidin-4-ylbenzoyl)amino]cyclohexyl]propanoic acid is sourced from PubChem (CID 67844587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).