3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid

C19H22ClNO3 — CID 18381486

IUPAC3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H22ClNO3/c20-16-2-1-14(18(23)24)6-15(16)17(22)21-10-19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,21,22)(H,23,24)
InChIKeyCCHVPTHYTJIYSK-UHFFFAOYSA-N
MW347.84 g/mol
LogP3.98
Rot. Bonds4

About 3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid

3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid (PubChem CID 18381486) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is 3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid
PubChem CID18381486
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H22ClNO3/c20-16-2-1-14(18(23)24)6-15(16)17(22)21-10-19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,21,22)(H,23,24)
InChIKeyCCHVPTHYTJIYSK-UHFFFAOYSA-N
XLogP3.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-adamantylmethyl)-2-chloro-5-(methylamino)benzamide
CID 20670042
3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-6-methylpyridine-2-carboxylic acid
CID 11539417
N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide
CID 10295424
N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide
CID 69483573
N-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-1-ylethylamino)benzamide
CID 20670036
3-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]benzoic acid
CID 11503827
2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]phenoxy]acetic acid
CID 11669656
N-(1-adamantylmethyl)-2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-ylmethyl)benzamide
CID 18381510
N-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide
CID 18381571
N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide
CID 10298759
N-(1-adamantylmethyl)-2-chloro-5-[2-(dimethylamino)ethoxy]benzamide
CID 20670038
N-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-4-ylethoxy)benzamide
CID 18336920

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid?
The IUPAC name of 3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid (CID 18381486) is 3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid.
What is the SMILES notation for 3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid?
The canonical SMILES for 3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid?
The InChIKey is CCHVPTHYTJIYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3/c20-16-2-1-14(18(23)24)6-15(16)17(22)21-10-19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,21,22)(H,23,24).
What are the key properties of 3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid?
3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid has a molecular weight of 347.84 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid is sourced from PubChem (CID 18381486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).