(5S,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide

C18H21Cl2NO2 — CID 98594949

IUPAC(5S,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide
SMILESCOc1ccc(NC(=O)C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)cc1Cl
InChIInChI=1S/C18H21Cl2NO2/c1-23-15-3-2-13(5-14(15)19)21-16(22)17-6-11-4-12(7-17)9-18(20,8-11)10-17/h2-3,5,11-12H,4,6-10H2,1H3,(H,21,22)/t11-,12-,17?,18?/m0/s1
InChIKeyVZHDTXDEEYZOSW-VCKYCXPWSA-N
MW354.28 g/mol
LogP4.86
Rot. Bonds3

About (5S,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide

(5S,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide (PubChem CID 98594949) has the molecular formula C18H21Cl2NO2 and a molecular weight of 354.28 g/mol. Its IUPAC name is (5S,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide
PubChem CID98594949
Molecular FormulaC18H21Cl2NO2
Molecular Weight354.28 g/mol
Exact Mass353.09
IUPAC Name(5S,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide
SMILESCOc1ccc(NC(=O)C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)cc1Cl
InChIInChI=1S/C18H21Cl2NO2/c1-23-15-3-2-13(5-14(15)19)21-16(22)17-6-11-4-12(7-17)9-18(20,8-11)10-17/h2-3,5,11-12H,4,6-10H2,1H3,(H,21,22)/t11-,12-,17?,18?/m0/s1
InChIKeyVZHDTXDEEYZOSW-VCKYCXPWSA-N
XLogP4.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide
CID 2964586
(5S,7R)-3-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]adamantane-1-carboxamide
CID 9109144
(5S,7R)-3-chloro-N-(3-methoxyphenyl)adamantane-1-carboxamide
CID 7946875
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592727
(5S,7R)-3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)adamantane-1-carboxamide
CID 7915348
(5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide
CID 98349263
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4843730
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7831699
(5R,7R)-3-chloro-N-[2-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyanilino]-2-oxoethyl]adamantane-1-carboxamide
CID 98651356
(5S,7R)-3-chloro-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide
CID 7957211
(5S,7R)-3-chloro-N-(2-methoxydibenzofuran-3-yl)adamantane-1-carboxamide
CID 7962448
(5S,7R)-3-chloro-N-(4-phenyldiazenylphenyl)adamantane-1-carboxamide
CID 7927093

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide?
The IUPAC name of (5S,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide (CID 98594949) is (5S,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide is COc1ccc(NC(=O)C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)cc1Cl.
What is the InChIKey of (5S,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide?
The InChIKey is VZHDTXDEEYZOSW-VCKYCXPWSA-N. The full InChI is InChI=1S/C18H21Cl2NO2/c1-23-15-3-2-13(5-14(15)19)21-16(22)17-6-11-4-12(7-17)9-18(20,8-11)10-17/h2-3,5,11-12H,4,6-10H2,1H3,(H,21,22)/t11-,12-,17?,18?/m0/s1.
What are the key properties of (5S,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide?
(5S,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide has a molecular weight of 354.28 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 98594949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).