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

C22H27NO3 — CID 162642938

IUPAC2-[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)C(C)C
InChIInChI=1S/C22H27NO3/c1-4-5-10-21(24)23(16(2)3)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)22(25)26/h6-9,11-14,16H,4-5,10,15H2,1-3H3,(H,25,26)
InChIKeyIVWWCUUDABZYOO-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.98
Rot. Bonds8

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

2-[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl]benzoic acid (PubChem CID 162642938) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl]benzoic acid
PubChem CID162642938
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name2-[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)C(C)C
InChIInChI=1S/C22H27NO3/c1-4-5-10-21(24)23(16(2)3)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)22(25)26/h6-9,11-14,16H,4-5,10,15H2,1-3H3,(H,25,26)
InChIKeyIVWWCUUDABZYOO-UHFFFAOYSA-N
XLogP4.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Gsk-2879552
CID 66571643
4-(Acetamidomethyl)benzoic acid
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Cay10583
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4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 9821171
N,N-diisobutyl-4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)benzamide
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CID 10271742
4-(2-((R)-2-oxo-5-(4-phenylpenta-1,3-dienyl)pyrrolidin-1-yl)ethyl)benzoic acid
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CID 10550213
(S)-N-Cyclohexyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-N-cyclopropylbenzamide
CID 24895661
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 57391585
3-Hydroxy-3-benzyl-2-prop-2-enylisoindolin-1-one
CID 2957302

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl]benzoic acid (CID 162642938) is 2-[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl]benzoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)C(C)C.
What is the InChIKey of 2-[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl]benzoic acid?
The InChIKey is IVWWCUUDABZYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-4-5-10-21(24)23(16(2)3)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)22(25)26/h6-9,11-14,16H,4-5,10,15H2,1-3H3,(H,25,26).
What are the key properties of 2-[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl]benzoic acid?
2-[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl]benzoic acid has a molecular weight of 353.46 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[pentanoyl(propan-2-yl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 162642938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).