(5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide

C21H28N2O3 — CID 98422119

IUPAC(5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide
SMILESCOc1ccc(CNC(=O)C23C[C@H]4C[C@@H](CC(NC(C)=O)(C4)C2)C3)cc1
InChIInChI=1S/C21H28N2O3/c1-14(24)23-21-10-16-7-17(11-21)9-20(8-16,13-21)19(25)22-12-15-3-5-18(26-2)6-4-15/h3-6,16-17H,7-13H2,1-2H3,(H,22,25)(H,23,24)/t16-,17-,20?,21?/m1/s1
InChIKeyZGEBHJTYWGYOBS-FBIZOPLVSA-N
MW356.47 g/mol
LogP2.79
Rot. Bonds5

About (5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide

(5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide (PubChem CID 98422119) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide
PubChem CID98422119
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide
SMILESCOc1ccc(CNC(=O)C23C[C@H]4C[C@@H](CC(NC(C)=O)(C4)C2)C3)cc1
InChIInChI=1S/C21H28N2O3/c1-14(24)23-21-10-16-7-17(11-21)9-20(8-16,13-21)19(25)22-12-15-3-5-18(26-2)6-4-15/h3-6,16-17H,7-13H2,1-2H3,(H,22,25)(H,23,24)/t16-,17-,20?,21?/m1/s1
InChIKeyZGEBHJTYWGYOBS-FBIZOPLVSA-N
XLogP2.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide with MolForge

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Related Compounds

3-acetamido-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]adamantane-1-carboxamide
CID 17480900
3-acetamido-N-[2-(3-methoxyphenoxy)ethyl]adamantane-1-carboxamide
CID 16765908
3-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]adamantane-1-carboxamide
CID 17485108
3-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]adamantane-1-carboxamide
CID 46199851
N'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide
CID 4028517
(5S,7R)-3-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-methyladamantane-1-carboxamide
CID 31147623
3-acetamido-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]adamantane-1-carboxamide
CID 4842764
(5S,7S)-3-acetamido-N-[(3,4-dimethoxyphenyl)methyl]-N-methyladamantane-1-carboxamide
CID 98368644
[(1S)-2-[[(5S,7R)-3-acetamidoadamantane-1-carbonyl]amino]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 7872614
(5S,7S)-3-acetamido-N-[2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide
CID 98215067
(5S,7R)-3-chloro-N-[(4-methylphenyl)methyl]adamantane-1-carboxamide
CID 7916897
N-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]adamantane-1-carboxamide
CID 8572532

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide (CID 98422119) is (5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide is COc1ccc(CNC(=O)C23C[C@H]4C[C@@H](CC(NC(C)=O)(C4)C2)C3)cc1.
What is the InChIKey of (5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide?
The InChIKey is ZGEBHJTYWGYOBS-FBIZOPLVSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-14(24)23-21-10-16-7-17(11-21)9-20(8-16,13-21)19(25)22-12-15-3-5-18(26-2)6-4-15/h3-6,16-17H,7-13H2,1-2H3,(H,22,25)(H,23,24)/t16-,17-,20?,21?/m1/s1.
What are the key properties of (5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide?
(5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide has a molecular weight of 356.47 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 98422119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).