2-[4-[[cyclohexyl(pentanoyl)amino]methyl]phenyl]benzoic acid

C25H31NO3 — CID 162672880

IUPAC2-[4-[[cyclohexyl(pentanoyl)amino]methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C25H31NO3/c1-2-3-13-24(27)26(21-9-5-4-6-10-21)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)25(28)29/h7-8,11-12,14-17,21H,2-6,9-10,13,18H2,1H3,(H,28,29)
InChIKeyXNZCSVUUMOCBAQ-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.90
Rot. Bonds8

About 2-[4-[[cyclohexyl(pentanoyl)amino]methyl]phenyl]benzoic acid

2-[4-[[cyclohexyl(pentanoyl)amino]methyl]phenyl]benzoic acid (PubChem CID 162672880) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[4-[[cyclohexyl(pentanoyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[cyclohexyl(pentanoyl)amino]methyl]phenyl]benzoic acid
PubChem CID162672880
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name2-[4-[[cyclohexyl(pentanoyl)amino]methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C25H31NO3/c1-2-3-13-24(27)26(21-9-5-4-6-10-21)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)25(28)29/h7-8,11-12,14-17,21H,2-6,9-10,13,18H2,1H3,(H,28,29)
InChIKeyXNZCSVUUMOCBAQ-UHFFFAOYSA-N
XLogP5.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[cyclohexyl(pentanoyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[cyclohexyl(pentanoyl)amino]methyl]phenyl]benzoic acid (CID 162672880) is 2-[4-[[cyclohexyl(pentanoyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[cyclohexyl(pentanoyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[cyclohexyl(pentanoyl)amino]methyl]phenyl]benzoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 2-[4-[[cyclohexyl(pentanoyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is XNZCSVUUMOCBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-2-3-13-24(27)26(21-9-5-4-6-10-21)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)25(28)29/h7-8,11-12,14-17,21H,2-6,9-10,13,18H2,1H3,(H,28,29).
What are the key properties of 2-[4-[[cyclohexyl(pentanoyl)amino]methyl]phenyl]benzoic acid?
2-[4-[[cyclohexyl(pentanoyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 393.53 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[cyclohexyl(pentanoyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 162672880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).