3-(2-benzamidoethyl)benzoic acid;ethane

C18H21NO3 — CID 91475554

IUPAC3-(2-benzamidoethyl)benzoic acid;ethane
SMILESCC.O=C(O)c1cccc(CCNC(=O)c2ccccc2)c1
InChIInChI=1S/C16H15NO3.C2H6/c18-15(13-6-2-1-3-7-13)17-10-9-12-5-4-8-14(11-12)16(19)20;1-2/h1-8,11H,9-10H2,(H,17,18)(H,19,20);1-2H3
InChIKeyCYACBCQJTCOCRE-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.38
Rot. Bonds5

About 3-(2-benzamidoethyl)benzoic acid;ethane

3-(2-benzamidoethyl)benzoic acid;ethane (PubChem CID 91475554) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-(2-benzamidoethyl)benzoic acid;ethane.

Molecular Properties

Compound Name3-(2-benzamidoethyl)benzoic acid;ethane
PubChem CID91475554
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name3-(2-benzamidoethyl)benzoic acid;ethane
SMILESCC.O=C(O)c1cccc(CCNC(=O)c2ccccc2)c1
InChIInChI=1S/C16H15NO3.C2H6/c18-15(13-6-2-1-3-7-13)17-10-9-12-5-4-8-14(11-12)16(19)20;1-2/h1-8,11H,9-10H2,(H,17,18)(H,19,20);1-2H3
InChIKeyCYACBCQJTCOCRE-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[2-[(2-hydroxybenzoyl)amino]ethyl]benzoic acid
CID 63795110
N-[2-(3-bromophenyl)ethyl]benzamide
CID 90847047
3-[2-[(4-methoxy-3,5-dimethylbenzoyl)amino]ethyl]benzoic acid
CID 120689485
3-[2-[(5-bromothiophene-3-carbonyl)amino]ethyl]benzoic acid
CID 63794042
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
3-[2-[(2-methoxyacetyl)amino]ethyl]benzoic acid
CID 63795093
3-[2-(thiophene-2-carbonylamino)ethyl]benzoic acid
CID 55235306
3-[2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]ethyl]benzoic acid
CID 63793346
3-[2-[(4-methylthiophene-3-carbonyl)amino]ethyl]benzoic acid
CID 75356313
3-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid
CID 63795456

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzamidoethyl)benzoic acid;ethane?
The IUPAC name of 3-(2-benzamidoethyl)benzoic acid;ethane (CID 91475554) is 3-(2-benzamidoethyl)benzoic acid;ethane.
What is the SMILES notation for 3-(2-benzamidoethyl)benzoic acid;ethane?
The canonical SMILES for 3-(2-benzamidoethyl)benzoic acid;ethane is CC.O=C(O)c1cccc(CCNC(=O)c2ccccc2)c1.
What is the InChIKey of 3-(2-benzamidoethyl)benzoic acid;ethane?
The InChIKey is CYACBCQJTCOCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3.C2H6/c18-15(13-6-2-1-3-7-13)17-10-9-12-5-4-8-14(11-12)16(19)20;1-2/h1-8,11H,9-10H2,(H,17,18)(H,19,20);1-2H3.
What are the key properties of 3-(2-benzamidoethyl)benzoic acid;ethane?
3-(2-benzamidoethyl)benzoic acid;ethane has a molecular weight of 299.37 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzamidoethyl)benzoic acid;ethane is sourced from PubChem (CID 91475554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).