2-(4-chloroanilino)adamantane-2-carboxamide

C17H21ClN2O — CID 62780802

IUPAC2-(4-chloroanilino)adamantane-2-carboxamide
SMILESNC(=O)C1(Nc2ccc(Cl)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H21ClN2O/c18-14-1-3-15(4-2-14)20-17(16(19)21)12-6-10-5-11(8-12)9-13(17)7-10/h1-4,10-13,20H,5-9H2,(H2,19,21)
InChIKeyMLUFPPDONAOUFA-UHFFFAOYSA-N
MW304.82 g/mol
LogP3.43
Rot. Bonds3

About 2-(4-chloroanilino)adamantane-2-carboxamide

2-(4-chloroanilino)adamantane-2-carboxamide (PubChem CID 62780802) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 2-(4-chloroanilino)adamantane-2-carboxamide.

Molecular Properties

Compound Name2-(4-chloroanilino)adamantane-2-carboxamide
PubChem CID62780802
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name2-(4-chloroanilino)adamantane-2-carboxamide
SMILESNC(=O)C1(Nc2ccc(Cl)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H21ClN2O/c18-14-1-3-15(4-2-14)20-17(16(19)21)12-6-10-5-11(8-12)9-13(17)7-10/h1-4,10-13,20H,5-9H2,(H2,19,21)
InChIKeyMLUFPPDONAOUFA-UHFFFAOYSA-N
XLogP3.43
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)adamantane-2-carboxamide?
The IUPAC name of 2-(4-chloroanilino)adamantane-2-carboxamide (CID 62780802) is 2-(4-chloroanilino)adamantane-2-carboxamide.
What is the SMILES notation for 2-(4-chloroanilino)adamantane-2-carboxamide?
The canonical SMILES for 2-(4-chloroanilino)adamantane-2-carboxamide is NC(=O)C1(Nc2ccc(Cl)cc2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(4-chloroanilino)adamantane-2-carboxamide?
The InChIKey is MLUFPPDONAOUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c18-14-1-3-15(4-2-14)20-17(16(19)21)12-6-10-5-11(8-12)9-13(17)7-10/h1-4,10-13,20H,5-9H2,(H2,19,21).
What are the key properties of 2-(4-chloroanilino)adamantane-2-carboxamide?
2-(4-chloroanilino)adamantane-2-carboxamide has a molecular weight of 304.82 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)adamantane-2-carboxamide is sourced from PubChem (CID 62780802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).