N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide

C23H32ClNO2 — CID 146620201

IUPACN-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NC(c1ccccc1)[C@H]1[C@H]2C[C@@H]3C[C@](Cl)(C2)C[C@@]1(O)C3
InChIInChI=1S/C23H32ClNO2/c1-4-21(2,3)20(26)25-19(16-8-6-5-7-9-16)18-17-10-15-11-22(24,13-17)14-23(18,27)12-15/h5-9,15,17-19,27H,4,10-14H2,1-3H3,(H,25,26)/t15-,17+,18-,19?,22+,23+/m1/s1
InChIKeyBNRSRIWEWSIZCP-WCEYZEQMSA-N
MW389.97 g/mol
LogP4.83
Rot. Bonds5

About N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide

N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide (PubChem CID 146620201) has the molecular formula C23H32ClNO2 and a molecular weight of 389.97 g/mol. Its IUPAC name is N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide
PubChem CID146620201
Molecular FormulaC23H32ClNO2
Molecular Weight389.97 g/mol
Exact Mass389.21
IUPAC NameN-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NC(c1ccccc1)[C@H]1[C@H]2C[C@@H]3C[C@](Cl)(C2)C[C@@]1(O)C3
InChIInChI=1S/C23H32ClNO2/c1-4-21(2,3)20(26)25-19(16-8-6-5-7-9-16)18-17-10-15-11-22(24,13-17)14-23(18,27)12-15/h5-9,15,17-19,27H,4,10-14H2,1-3H3,(H,25,26)/t15-,17+,18-,19?,22+,23+/m1/s1
InChIKeyBNRSRIWEWSIZCP-WCEYZEQMSA-N
XLogP4.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.97
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide with MolForge

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Related Compounds

N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide
CID 142524668
N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide
CID 142524664
N-[(R)-[(1S,2R,5S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2-methylpropanamide
CID 154927292
N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]hexanamide
CID 146620159
(1R,2R,3R,5R,7R)-5-chloro-2-(1-phenylethyl)adamantan-1-ol
CID 10017134
(1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol
CID 101262701
acetyl acetate;(1S,2R,5S,7R)-2-[(R)-amino(phenyl)methyl]-5-chloroadamantan-1-ol;N-[(R)-[(1S,2R,5S,7R)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide;deuterioethane;N,N-diethylethanamine
CID 161473099
(1S)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol
CID 175451294
(1R,2S,3R,5R,7R)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol
CID 135389616
[2-[[[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]amino]-2-oxoethyl] carbamate
CID 175009678
N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]-2-prop-2-ynoxyacetamide
CID 142441199
N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]benzenesulfonamide
CID 142441727

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide?
The IUPAC name of N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide (CID 146620201) is N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)NC(c1ccccc1)[C@H]1[C@H]2C[C@@H]3C[C@](Cl)(C2)C[C@@]1(O)C3.
What is the InChIKey of N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide?
The InChIKey is BNRSRIWEWSIZCP-WCEYZEQMSA-N. The full InChI is InChI=1S/C23H32ClNO2/c1-4-21(2,3)20(26)25-19(16-8-6-5-7-9-16)18-17-10-15-11-22(24,13-17)14-23(18,27)12-15/h5-9,15,17-19,27H,4,10-14H2,1-3H3,(H,25,26)/t15-,17+,18-,19?,22+,23+/m1/s1.
What are the key properties of N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide?
N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide has a molecular weight of 389.97 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 146620201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).