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

C21H28ClNO2 — CID 154927292

IUPACN-[(R)-[(1S,2R,5S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H](c1ccccc1)[C@H]1C2CC3C[C@](Cl)(C2)C[C@@]1(O)C3
InChIInChI=1S/C21H28ClNO2/c1-13(2)19(24)23-18(15-6-4-3-5-7-15)17-16-8-14-9-20(22,11-16)12-21(17,25)10-14/h3-7,13-14,16-18,25H,8-12H2,1-2H3,(H,23,24)/t14?,16?,17-,18+,20+,21+/m1/s1
InChIKeyVXORCTVANIRKGT-ITATYWIUSA-N
MW361.91 g/mol
LogP4.05
Rot. Bonds4

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

N-[(R)-[(1S,2R,5S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2-methylpropanamide (PubChem CID 154927292) has the molecular formula C21H28ClNO2 and a molecular weight of 361.91 g/mol. Its IUPAC name is N-[(R)-[(1S,2R,5S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(R)-[(1S,2R,5S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2-methylpropanamide
PubChem CID154927292
Molecular FormulaC21H28ClNO2
Molecular Weight361.91 g/mol
Exact Mass361.18
IUPAC NameN-[(R)-[(1S,2R,5S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H](c1ccccc1)[C@H]1C2CC3C[C@](Cl)(C2)C[C@@]1(O)C3
InChIInChI=1S/C21H28ClNO2/c1-13(2)19(24)23-18(15-6-4-3-5-7-15)17-16-8-14-9-20(22,11-16)12-21(17,25)10-14/h3-7,13-14,16-18,25H,8-12H2,1-2H3,(H,23,24)/t14?,16?,17-,18+,20+,21+/m1/s1
InChIKeyVXORCTVANIRKGT-ITATYWIUSA-N
XLogP4.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.91
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide
CID 146620201
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]benzenesulfonamide
CID 142441727
N-[(1S)-1-[(1R,2S,5R,7S)-5-chloro-1-hydroxy-2-adamantyl]propyl]acetamide
CID 140965574

Frequently Asked Questions

What is the IUPAC name of N-[(R)-[(1S,2R,5S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2-methylpropanamide?
The IUPAC name of N-[(R)-[(1S,2R,5S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2-methylpropanamide (CID 154927292) is N-[(R)-[(1S,2R,5S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2-methylpropanamide.
What is the SMILES notation for N-[(R)-[(1S,2R,5S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2-methylpropanamide?
The canonical SMILES for N-[(R)-[(1S,2R,5S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2-methylpropanamide is CC(C)C(=O)N[C@@H](c1ccccc1)[C@H]1C2CC3C[C@](Cl)(C2)C[C@@]1(O)C3.
What is the InChIKey of N-[(R)-[(1S,2R,5S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2-methylpropanamide?
The InChIKey is VXORCTVANIRKGT-ITATYWIUSA-N. The full InChI is InChI=1S/C21H28ClNO2/c1-13(2)19(24)23-18(15-6-4-3-5-7-15)17-16-8-14-9-20(22,11-16)12-21(17,25)10-14/h3-7,13-14,16-18,25H,8-12H2,1-2H3,(H,23,24)/t14?,16?,17-,18+,20+,21+/m1/s1.
What are the key properties of N-[(R)-[(1S,2R,5S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2-methylpropanamide?
N-[(R)-[(1S,2R,5S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2-methylpropanamide has a molecular weight of 361.91 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[(1S,2R,5S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2-methylpropanamide is sourced from PubChem (CID 154927292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).