3-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]benzoic acid

C19H19NO3 — CID 18457811

IUPAC3-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]benzoic acid
SMILESO=C(Cc1ccc(-c2cccc(C(=O)O)c2)cc1)NCC1CC1
InChIInChI=1S/C19H19NO3/c21-18(20-12-14-4-5-14)10-13-6-8-15(9-7-13)16-2-1-3-17(11-16)19(22)23/h1-3,6-9,11,14H,4-5,10,12H2,(H,20,21)(H,22,23)
InChIKeyCRKKKQMVBCFYSS-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.12
Rot. Bonds6

About 3-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]benzoic acid

3-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]benzoic acid (PubChem CID 18457811) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]benzoic acid
PubChem CID18457811
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name3-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]benzoic acid
SMILESO=C(Cc1ccc(-c2cccc(C(=O)O)c2)cc1)NCC1CC1
InChIInChI=1S/C19H19NO3/c21-18(20-12-14-4-5-14)10-13-6-8-15(9-7-13)16-2-1-3-17(11-16)19(22)23/h1-3,6-9,11,14H,4-5,10,12H2,(H,20,21)(H,22,23)
InChIKeyCRKKKQMVBCFYSS-UHFFFAOYSA-N
XLogP3.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(cyclopropylmethylamino)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]benzamide
CID 134801187
2-(4-phenylphenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide
CID 90521437
N-(oxan-4-ylmethyl)-3-phenylbenzamide
CID 110736393
N-[(4-chlorocyclohexyl)methyl]-2-phenylacetamide
CID 114147876
N-[(4-bromocyclohexyl)methyl]-2-phenylacetamide
CID 106134234
2-(3-aminophenyl)-N-(cyclopropylmethyl)acetamide
CID 28689695
N-(cycloheptylmethyl)-2-phenylacetamide
CID 54313529
3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid
CID 61160544
3-(4-carboxyphenyl)benzoic acid
CID 11550488
N-[(4-aminocyclohexyl)methyl]-2-(4-methylphenyl)acetamide
CID 106124207
N-[(4-hydroxycyclohexyl)methyl]-2-(4-sulfanylphenyl)acetamide
CID 106137813
[2-(cyclopropylmethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 30534008

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]benzoic acid (CID 18457811) is 3-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]benzoic acid is O=C(Cc1ccc(-c2cccc(C(=O)O)c2)cc1)NCC1CC1.
What is the InChIKey of 3-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]benzoic acid?
The InChIKey is CRKKKQMVBCFYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c21-18(20-12-14-4-5-14)10-13-6-8-15(9-7-13)16-2-1-3-17(11-16)19(22)23/h1-3,6-9,11,14H,4-5,10,12H2,(H,20,21)(H,22,23).
What are the key properties of 3-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]benzoic acid?
3-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]benzoic acid has a molecular weight of 309.37 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]benzoic acid is sourced from PubChem (CID 18457811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).