N-cyclohexyl-4-(2-ethylbutanoyl)-1,4-diazepane-1-carboxamide

C18H33N3O2 — CID 110811406

IUPACN-cyclohexyl-4-(2-ethylbutanoyl)-1,4-diazepane-1-carboxamide
SMILESCCC(CC)C(=O)N1CCCN(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C18H33N3O2/c1-3-15(4-2)17(22)20-11-8-12-21(14-13-20)18(23)19-16-9-6-5-7-10-16/h15-16H,3-14H2,1-2H3,(H,19,23)
InChIKeyAGSZAFZDRYBPNV-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.00
Rot. Bonds4

About N-cyclohexyl-4-(2-ethylbutanoyl)-1,4-diazepane-1-carboxamide

N-cyclohexyl-4-(2-ethylbutanoyl)-1,4-diazepane-1-carboxamide (PubChem CID 110811406) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is N-cyclohexyl-4-(2-ethylbutanoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(2-ethylbutanoyl)-1,4-diazepane-1-carboxamide
PubChem CID110811406
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC NameN-cyclohexyl-4-(2-ethylbutanoyl)-1,4-diazepane-1-carboxamide
SMILESCCC(CC)C(=O)N1CCCN(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C18H33N3O2/c1-3-15(4-2)17(22)20-11-8-12-21(14-13-20)18(23)19-16-9-6-5-7-10-16/h15-16H,3-14H2,1-2H3,(H,19,23)
InChIKeyAGSZAFZDRYBPNV-UHFFFAOYSA-N
XLogP3.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2-ethylbutanoyl)piperidin-4-yl]pyrrolidine-1-carboxamide
CID 124507283
N-cycloheptylpiperidine-1-carboxamide
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N-cycloheptyl-4-ethylpiperazine-1-carboxamide
CID 108988502
N-[1-(2-ethylbutanoyl)piperidin-4-yl]cyclohexanecarboxamide
CID 60550291
N-cyclohexyl-4-propan-2-ylazepane-1-carboxamide
CID 115629287
N-cyclohexyl-4-(3-methylbutanoyl)piperazine-1-carboxamide
CID 110810633
N-cyclohexyl-4-(propanoylamino)piperidine-1-carboxamide
CID 110820925
1-(4-cyclopentylpiperazin-1-yl)-2-ethylbutan-1-one
CID 110708879
N-cyclohexyl-4-methylsulfinylpiperazine-1-carboxamide;ethane
CID 156836966
2-ethyl-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 113003024
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-ethylbutan-1-one
CID 113005988
N-cyclohexyl-4-[2-(decanoylamino)-3-methylpentanoyl]piperazine-1-carboxamide
CID 3978561

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(2-ethylbutanoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-cyclohexyl-4-(2-ethylbutanoyl)-1,4-diazepane-1-carboxamide (CID 110811406) is N-cyclohexyl-4-(2-ethylbutanoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-(2-ethylbutanoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-cyclohexyl-4-(2-ethylbutanoyl)-1,4-diazepane-1-carboxamide is CCC(CC)C(=O)N1CCCN(C(=O)NC2CCCCC2)CC1.
What is the InChIKey of N-cyclohexyl-4-(2-ethylbutanoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is AGSZAFZDRYBPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-3-15(4-2)17(22)20-11-8-12-21(14-13-20)18(23)19-16-9-6-5-7-10-16/h15-16H,3-14H2,1-2H3,(H,19,23).
What are the key properties of N-cyclohexyl-4-(2-ethylbutanoyl)-1,4-diazepane-1-carboxamide?
N-cyclohexyl-4-(2-ethylbutanoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 323.48 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(2-ethylbutanoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110811406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).