N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]adamantane-1-carboxamide

C26H38N2O — CID 35126632

IUPACN-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]adamantane-1-carboxamide
SMILESCc1ccc([C@@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)N2CCCCCC2)cc1
InChIInChI=1S/C26H38N2O/c1-19-6-8-23(9-7-19)24(28-10-4-2-3-5-11-28)18-27-25(29)26-15-20-12-21(16-26)14-22(13-20)17-26/h6-9,20-22,24H,2-5,10-18H2,1H3,(H,27,29)/t20?,21?,22?,24-,26?/m1/s1
InChIKeyURVWEYNPMLDFQF-UEMNXXGQSA-N
MW394.60 g/mol
LogP5.24
Rot. Bonds5

About N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]adamantane-1-carboxamide

N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]adamantane-1-carboxamide (PubChem CID 35126632) has the molecular formula C26H38N2O and a molecular weight of 394.60 g/mol. Its IUPAC name is N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]adamantane-1-carboxamide
PubChem CID35126632
Molecular FormulaC26H38N2O
Molecular Weight394.60 g/mol
Exact Mass394.30
IUPAC NameN-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]adamantane-1-carboxamide
SMILESCc1ccc([C@@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)N2CCCCCC2)cc1
InChIInChI=1S/C26H38N2O/c1-19-6-8-23(9-7-19)24(28-10-4-2-3-5-11-28)18-27-25(29)26-15-20-12-21(16-26)14-22(13-20)17-26/h6-9,20-22,24H,2-5,10-18H2,1H3,(H,27,29)/t20?,21?,22?,24-,26?/m1/s1
InChIKeyURVWEYNPMLDFQF-UEMNXXGQSA-N
XLogP5.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide
CID 43842812
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide
CID 7496559
N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)adamantane-1-carboxamide
CID 17014187
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]adamantane-1-carboxamide
CID 17012416
N-[3-[[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-oxopropyl]adamantane-1-carboxamide
CID 35047582
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]adamantane-1-carboxamide
CID 4880413
N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]adamantane-1-carboxamide
CID 43956169
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]adamantane-1-carboxamide
CID 40752691
2-(cyclopropylmethylamino)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 119866490
N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide
CID 35041782
3-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]butanamide
CID 35343824
1-[(4-methylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 46555638

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]adamantane-1-carboxamide (CID 35126632) is N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]adamantane-1-carboxamide is Cc1ccc([C@@H](CNC(=O)C23CC4CC(CC(C4)C2)C3)N2CCCCCC2)cc1.
What is the InChIKey of N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]adamantane-1-carboxamide?
The InChIKey is URVWEYNPMLDFQF-UEMNXXGQSA-N. The full InChI is InChI=1S/C26H38N2O/c1-19-6-8-23(9-7-19)24(28-10-4-2-3-5-11-28)18-27-25(29)26-15-20-12-21(16-26)14-22(13-20)17-26/h6-9,20-22,24H,2-5,10-18H2,1H3,(H,27,29)/t20?,21?,22?,24-,26?/m1/s1.
What are the key properties of N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]adamantane-1-carboxamide?
N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]adamantane-1-carboxamide has a molecular weight of 394.60 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 35126632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).