3-(adamantane-1-carbonylamino)-4-chlorobenzoic acid

C18H20ClNO3 — CID 23888644

IUPAC3-(adamantane-1-carbonylamino)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H20ClNO3/c19-14-2-1-13(16(21)22)6-15(14)20-17(23)18-7-10-3-11(8-18)5-12(4-10)9-18/h1-2,6,10-12H,3-5,7-9H2,(H,20,23)(H,21,22)
InChIKeyAQGZQQBQPIBBCY-UHFFFAOYSA-N
MW333.81 g/mol
LogP4.19
Rot. Bonds3

About 3-(adamantane-1-carbonylamino)-4-chlorobenzoic acid

3-(adamantane-1-carbonylamino)-4-chlorobenzoic acid (PubChem CID 23888644) has the molecular formula C18H20ClNO3 and a molecular weight of 333.81 g/mol. Its IUPAC name is 3-(adamantane-1-carbonylamino)-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-(adamantane-1-carbonylamino)-4-chlorobenzoic acid
PubChem CID23888644
Molecular FormulaC18H20ClNO3
Molecular Weight333.81 g/mol
Exact Mass333.11
IUPAC Name3-(adamantane-1-carbonylamino)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H20ClNO3/c19-14-2-1-13(16(21)22)6-15(14)20-17(23)18-7-10-3-11(8-18)5-12(4-10)9-18/h1-2,6,10-12H,3-5,7-9H2,(H,20,23)(H,21,22)
InChIKeyAQGZQQBQPIBBCY-UHFFFAOYSA-N
XLogP4.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,5-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787498
N-(2-chloro-4-iodophenyl)adamantane-1-carboxamide
CID 107606816
4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid
CID 6990096
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)adamantane-1-carboxamide
CID 39820071
4-chloro-3-[(2-methylcyclopropanecarbonyl)amino]benzoic acid
CID 24688502
methyl 4-chloro-3-[(3,5-dimethyladamantane-1-carbonyl)amino]benzoate
CID 2886759
N-(3-amino-4-chlorophenyl)adamantane-1-carboxamide
CID 16772902
N'-(2,5-dichlorophenyl)adamantane-1-carbohydrazide
CID 11955959
N-(2-bromo-5-chlorophenyl)adamantane-1-carboxamide
CID 81261991
N-(2-chloro-4-nitrophenyl)adamantane-1-carboxamide
CID 4576199
3-[(2-amino-2-methylpropanoyl)amino]-4-chlorobenzoic acid
CID 61267024
4-chloro-3-[(3-methylcyclobutyl)carbamoylamino]benzoic acid
CID 113467373

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonylamino)-4-chlorobenzoic acid?
The IUPAC name of 3-(adamantane-1-carbonylamino)-4-chlorobenzoic acid (CID 23888644) is 3-(adamantane-1-carbonylamino)-4-chlorobenzoic acid.
What is the SMILES notation for 3-(adamantane-1-carbonylamino)-4-chlorobenzoic acid?
The canonical SMILES for 3-(adamantane-1-carbonylamino)-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)c(NC(=O)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-(adamantane-1-carbonylamino)-4-chlorobenzoic acid?
The InChIKey is AQGZQQBQPIBBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3/c19-14-2-1-13(16(21)22)6-15(14)20-17(23)18-7-10-3-11(8-18)5-12(4-10)9-18/h1-2,6,10-12H,3-5,7-9H2,(H,20,23)(H,21,22).
What are the key properties of 3-(adamantane-1-carbonylamino)-4-chlorobenzoic acid?
3-(adamantane-1-carbonylamino)-4-chlorobenzoic acid has a molecular weight of 333.81 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonylamino)-4-chlorobenzoic acid is sourced from PubChem (CID 23888644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).