N-(4,4,5,5-tetramethylhexyl)azepane-1-carboxamide

C17H34N2O — CID 59576120

IUPACN-(4,4,5,5-tetramethylhexyl)azepane-1-carboxamide
SMILESCC(C)(C)C(C)(C)CCCNC(=O)N1CCCCCC1
InChIInChI=1S/C17H34N2O/c1-16(2,3)17(4,5)11-10-12-18-15(20)19-13-8-6-7-9-14-19/h6-14H2,1-5H3,(H,18,20)
InChIKeyBVOVLGOIHVIMGF-UHFFFAOYSA-N
MW282.47 g/mol
LogP4.42
Rot. Bonds4

About N-(4,4,5,5-tetramethylhexyl)azepane-1-carboxamide

N-(4,4,5,5-tetramethylhexyl)azepane-1-carboxamide (PubChem CID 59576120) has the molecular formula C17H34N2O and a molecular weight of 282.47 g/mol. Its IUPAC name is N-(4,4,5,5-tetramethylhexyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(4,4,5,5-tetramethylhexyl)azepane-1-carboxamide
PubChem CID59576120
Molecular FormulaC17H34N2O
Molecular Weight282.47 g/mol
Exact Mass282.27
IUPAC NameN-(4,4,5,5-tetramethylhexyl)azepane-1-carboxamide
SMILESCC(C)(C)C(C)(C)CCCNC(=O)N1CCCCCC1
InChIInChI=1S/C17H34N2O/c1-16(2,3)17(4,5)11-10-12-18-15(20)19-13-8-6-7-9-14-19/h6-14H2,1-5H3,(H,18,20)
InChIKeyBVOVLGOIHVIMGF-UHFFFAOYSA-N
XLogP4.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-[(Diethylcarbamoylamino)methyl]-2,2-dimethylcyclobutyl]methyl]-1,1-diethylurea
CID 4279105
5-Butyl-5-ethyl-1,3-diazepan-2-one
CID 91004205
4-tert-butyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide
CID 115630990
4,4-dimethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide
CID 115662989
4,4-dimethyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]azepane-1-carboxamide
CID 71868301
3-Butyl-1,1-bis(2-ethylhexyl)urea
CID 19004855
5,6-Diethyl-1,3-diazepan-2-one
CID 20496502
3-Ethyl-3,8,10-triazaspiro[5.6]dodecan-9-one
CID 20622598
1,1-Dimethyl-3-(3,3,4,4-tetramethylpentyl)urea
CID 20706491
1,1-Dimethyl-3-(4,4,5,5-tetramethylhexyl)urea
CID 20706492
1,1-Dimethyl-3-(4,4,5-trimethylhexyl)urea
CID 20706493
1,1-Dimethyl-3-(5,5,6,6-tetramethylheptyl)urea
CID 20706494

Frequently Asked Questions

What is the IUPAC name of N-(4,4,5,5-tetramethylhexyl)azepane-1-carboxamide?
The IUPAC name of N-(4,4,5,5-tetramethylhexyl)azepane-1-carboxamide (CID 59576120) is N-(4,4,5,5-tetramethylhexyl)azepane-1-carboxamide.
What is the SMILES notation for N-(4,4,5,5-tetramethylhexyl)azepane-1-carboxamide?
The canonical SMILES for N-(4,4,5,5-tetramethylhexyl)azepane-1-carboxamide is CC(C)(C)C(C)(C)CCCNC(=O)N1CCCCCC1.
What is the InChIKey of N-(4,4,5,5-tetramethylhexyl)azepane-1-carboxamide?
The InChIKey is BVOVLGOIHVIMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O/c1-16(2,3)17(4,5)11-10-12-18-15(20)19-13-8-6-7-9-14-19/h6-14H2,1-5H3,(H,18,20).
What are the key properties of N-(4,4,5,5-tetramethylhexyl)azepane-1-carboxamide?
N-(4,4,5,5-tetramethylhexyl)azepane-1-carboxamide has a molecular weight of 282.47 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,5,5-tetramethylhexyl)azepane-1-carboxamide is sourced from PubChem (CID 59576120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).