N-(2-chloro-4-iodophenyl)adamantane-1-carboxamide

C17H19ClINO — CID 107606816

IUPACN-(2-chloro-4-iodophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc(I)cc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H19ClINO/c18-14-6-13(19)1-2-15(14)20-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9H2,(H,20,21)
InChIKeyYHOCNYMHQSXCDB-UHFFFAOYSA-N
MW415.70 g/mol
LogP5.10
Rot. Bonds2

About N-(2-chloro-4-iodophenyl)adamantane-1-carboxamide

N-(2-chloro-4-iodophenyl)adamantane-1-carboxamide (PubChem CID 107606816) has the molecular formula C17H19ClINO and a molecular weight of 415.70 g/mol. Its IUPAC name is N-(2-chloro-4-iodophenyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-iodophenyl)adamantane-1-carboxamide
PubChem CID107606816
Molecular FormulaC17H19ClINO
Molecular Weight415.70 g/mol
Exact Mass415.02
IUPAC NameN-(2-chloro-4-iodophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc(I)cc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H19ClINO/c18-14-6-13(19)1-2-15(14)20-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9H2,(H,20,21)
InChIKeyYHOCNYMHQSXCDB-UHFFFAOYSA-N
XLogP5.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.70
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4-nitrophenyl)adamantane-1-carboxamide
CID 4576199
N-(2-chloro-4-iodophenyl)adamantane-2-carboxamide
CID 107606833
3-(adamantane-1-carbonylamino)-4-chlorobenzoic acid
CID 23888644
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)adamantane-1-carboxamide
CID 39820071
1-(aminomethyl)-N-(2-chloro-4-iodophenyl)cyclobutane-1-carboxamide
CID 113311601
N-(2-bromo-5-chlorophenyl)adamantane-1-carboxamide
CID 81261991
N-(2-chloro-4-iodophenyl)acetamide
CID 18434368
1-carbamothioyl-N-(2-chloro-4-iodophenyl)cyclopropane-1-carboxamide
CID 107605680
3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide
CID 55342373
cis-(1S,2R)-2-[(2-chloro-4-iodophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93366670
N-(4-amino-2-methoxyphenyl)adamantane-1-carboxamide
CID 5200465
N-(2-chloro-3-pyridinyl)adamantane-1-carboxamide
CID 3908305

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-iodophenyl)adamantane-1-carboxamide?
The IUPAC name of N-(2-chloro-4-iodophenyl)adamantane-1-carboxamide (CID 107606816) is N-(2-chloro-4-iodophenyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(2-chloro-4-iodophenyl)adamantane-1-carboxamide?
The canonical SMILES for N-(2-chloro-4-iodophenyl)adamantane-1-carboxamide is O=C(Nc1ccc(I)cc1Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(2-chloro-4-iodophenyl)adamantane-1-carboxamide?
The InChIKey is YHOCNYMHQSXCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClINO/c18-14-6-13(19)1-2-15(14)20-16(21)17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9H2,(H,20,21).
What are the key properties of N-(2-chloro-4-iodophenyl)adamantane-1-carboxamide?
N-(2-chloro-4-iodophenyl)adamantane-1-carboxamide has a molecular weight of 415.70 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-iodophenyl)adamantane-1-carboxamide is sourced from PubChem (CID 107606816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).