3,5-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]adamantane-1-carboxamide

C22H36N2O2 — CID 112767661

IUPAC3,5-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]adamantane-1-carboxamide
SMILESCC12CC3CC(C)(C1)CC(C(=O)NCCCN1CCCCCC1=O)(C3)C2
InChIInChI=1S/C22H36N2O2/c1-20-11-17-12-21(2,14-20)16-22(13-17,15-20)19(26)23-8-6-10-24-9-5-3-4-7-18(24)25/h17H,3-16H2,1-2H3,(H,23,26)
InChIKeySHCHCFGNTDZVDT-UHFFFAOYSA-N
MW360.54 g/mol
LogP3.89
Rot. Bonds5

About 3,5-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]adamantane-1-carboxamide

3,5-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]adamantane-1-carboxamide (PubChem CID 112767661) has the molecular formula C22H36N2O2 and a molecular weight of 360.54 g/mol. Its IUPAC name is 3,5-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]adamantane-1-carboxamide
PubChem CID112767661
Molecular FormulaC22H36N2O2
Molecular Weight360.54 g/mol
Exact Mass360.28
IUPAC Name3,5-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]adamantane-1-carboxamide
SMILESCC12CC3CC(C)(C1)CC(C(=O)NCCCN1CCCCCC1=O)(C3)C2
InChIInChI=1S/C22H36N2O2/c1-20-11-17-12-21(2,14-20)16-22(13-17,15-20)19(26)23-8-6-10-24-9-5-3-4-7-18(24)25/h17H,3-16H2,1-2H3,(H,23,26)
InChIKeySHCHCFGNTDZVDT-UHFFFAOYSA-N
XLogP3.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-oxoazepan-1-yl)propyl]piperidine-4-carboxamide
CID 119270399
N-(5-hydroxypentyl)-3,5-dimethyladamantane-1-carboxamide
CID 107318418
3,5-dimethyl-N-[3-(methylamino)propyl]adamantane-1-carboxamide;hydrochloride
CID 119430118
1-amino-N-[3-(2-oxoazepan-1-yl)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 119270408
(3R,5R)-3,5-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]adamantane-1-carboxamide
CID 98331774
(3R,5R)-3,5-dimethyl-N-propyladamantane-1-carboxamide
CID 98075814
N-(5-bromopentyl)-3,5-dimethyladamantane-1-carboxamide
CID 107322108
2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 54592450
1-methoxy-3-[3-(2-oxoazepan-1-yl)propyl]urea
CID 78879528
(2S)-2-amino-4-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pentanamide
CID 119687909
2-(2-oxopiperidin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86984731
N-[4-(13,21-dioxo-1,5-diazacyclohenicos-1-yl)butyl]acetamide
CID 162874542

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]adamantane-1-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]adamantane-1-carboxamide (CID 112767661) is 3,5-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]adamantane-1-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]adamantane-1-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]adamantane-1-carboxamide is CC12CC3CC(C)(C1)CC(C(=O)NCCCN1CCCCCC1=O)(C3)C2.
What is the InChIKey of 3,5-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]adamantane-1-carboxamide?
The InChIKey is SHCHCFGNTDZVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O2/c1-20-11-17-12-21(2,14-20)16-22(13-17,15-20)19(26)23-8-6-10-24-9-5-3-4-7-18(24)25/h17H,3-16H2,1-2H3,(H,23,26).
What are the key properties of 3,5-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]adamantane-1-carboxamide?
3,5-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]adamantane-1-carboxamide has a molecular weight of 360.54 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]adamantane-1-carboxamide is sourced from PubChem (CID 112767661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).