(1R)-2,2-dichloro-N-[[(5R,7R)-3-(3,4-dimethylphenyl)-1-adamantyl]methyl]-1-methylcyclopropane-1-carboxamide

C24H31Cl2NO — CID 98419206

IUPAC(1R)-2,2-dichloro-N-[[(5R,7R)-3-(3,4-dimethylphenyl)-1-adamantyl]methyl]-1-methylcyclopropane-1-carboxamide
SMILESCc1ccc(C23C[C@H]4C[C@@H](CC(CNC(=O)[C@@]5(C)CC5(Cl)Cl)(C4)C2)C3)cc1C
InChIInChI=1S/C24H31Cl2NO/c1-15-4-5-19(6-16(15)2)23-10-17-7-18(11-23)9-22(8-17,13-23)14-27-20(28)21(3)12-24(21,25)26/h4-6,17-18H,7-14H2,1-3H3,(H,27,28)/t17-,18-,21+,22?,23?/m0/s1
InChIKeyYZMIMWHIZYRODV-OZIOPSNKSA-N
MW420.42 g/mol
LogP5.84
Rot. Bonds4

About (1R)-2,2-dichloro-N-[[(5R,7R)-3-(3,4-dimethylphenyl)-1-adamantyl]methyl]-1-methylcyclopropane-1-carboxamide

(1R)-2,2-dichloro-N-[[(5R,7R)-3-(3,4-dimethylphenyl)-1-adamantyl]methyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 98419206) has the molecular formula C24H31Cl2NO and a molecular weight of 420.42 g/mol. Its IUPAC name is (1R)-2,2-dichloro-N-[[(5R,7R)-3-(3,4-dimethylphenyl)-1-adamantyl]methyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-2,2-dichloro-N-[[(5R,7R)-3-(3,4-dimethylphenyl)-1-adamantyl]methyl]-1-methylcyclopropane-1-carboxamide
PubChem CID98419206
Molecular FormulaC24H31Cl2NO
Molecular Weight420.42 g/mol
Exact Mass419.18
IUPAC Name(1R)-2,2-dichloro-N-[[(5R,7R)-3-(3,4-dimethylphenyl)-1-adamantyl]methyl]-1-methylcyclopropane-1-carboxamide
SMILESCc1ccc(C23C[C@H]4C[C@@H](CC(CNC(=O)[C@@]5(C)CC5(Cl)Cl)(C4)C2)C3)cc1C
InChIInChI=1S/C24H31Cl2NO/c1-15-4-5-19(6-16(15)2)23-10-17-7-18(11-23)9-22(8-17,13-23)14-27-20(28)21(3)12-24(21,25)26/h4-6,17-18H,7-14H2,1-3H3,(H,27,28)/t17-,18-,21+,22?,23?/m0/s1
InChIKeyYZMIMWHIZYRODV-OZIOPSNKSA-N
XLogP5.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.42
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid
CID 1250843
(5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 7312500
N-[[3-(4-methylphenyl)-1-adamantyl]methyl]benzamide
CID 4160024
N-[3-(carbamoylamino)phenyl]-3-(3,4-dimethylphenyl)adamantane-1-carboxamide
CID 146088249
(2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate
CID 51460091
N-methyl-2-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]acetamide
CID 98145472
[2-(1-adamantylmethylamino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454539
[3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 167895076
[3-(3,4-dimethylphenyl)-1-adamantyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 166217046
3,5-dimethoxy-N-[4-[[3-(4-methylphenyl)-1-adamantyl]methylcarbamoyl]phenyl]benzamide
CID 3587184
5-(3-chloro-1-adamantyl)-2-methylaniline
CID 2834346
2,2-dichloro-1-methyl-N-[(1-phenylcyclopropyl)methyl]cyclopropane-1-carboxamide
CID 42938996

Frequently Asked Questions

What is the IUPAC name of (1R)-2,2-dichloro-N-[[(5R,7R)-3-(3,4-dimethylphenyl)-1-adamantyl]methyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of (1R)-2,2-dichloro-N-[[(5R,7R)-3-(3,4-dimethylphenyl)-1-adamantyl]methyl]-1-methylcyclopropane-1-carboxamide (CID 98419206) is (1R)-2,2-dichloro-N-[[(5R,7R)-3-(3,4-dimethylphenyl)-1-adamantyl]methyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-2,2-dichloro-N-[[(5R,7R)-3-(3,4-dimethylphenyl)-1-adamantyl]methyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1R)-2,2-dichloro-N-[[(5R,7R)-3-(3,4-dimethylphenyl)-1-adamantyl]methyl]-1-methylcyclopropane-1-carboxamide is Cc1ccc(C23C[C@H]4C[C@@H](CC(CNC(=O)[C@@]5(C)CC5(Cl)Cl)(C4)C2)C3)cc1C.
What is the InChIKey of (1R)-2,2-dichloro-N-[[(5R,7R)-3-(3,4-dimethylphenyl)-1-adamantyl]methyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is YZMIMWHIZYRODV-OZIOPSNKSA-N. The full InChI is InChI=1S/C24H31Cl2NO/c1-15-4-5-19(6-16(15)2)23-10-17-7-18(11-23)9-22(8-17,13-23)14-27-20(28)21(3)12-24(21,25)26/h4-6,17-18H,7-14H2,1-3H3,(H,27,28)/t17-,18-,21+,22?,23?/m0/s1.
What are the key properties of (1R)-2,2-dichloro-N-[[(5R,7R)-3-(3,4-dimethylphenyl)-1-adamantyl]methyl]-1-methylcyclopropane-1-carboxamide?
(1R)-2,2-dichloro-N-[[(5R,7R)-3-(3,4-dimethylphenyl)-1-adamantyl]methyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 420.42 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2-dichloro-N-[[(5R,7R)-3-(3,4-dimethylphenyl)-1-adamantyl]methyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 98419206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).