1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxamide

C16H31N3O — CID 115999198

IUPAC1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxamide
SMILESCC1(C)CC(C)(C)CC(C(N)=O)(N2CCCNCC2)C1
InChIInChI=1S/C16H31N3O/c1-14(2)10-15(3,4)12-16(11-14,13(17)20)19-8-5-6-18-7-9-19/h18H,5-12H2,1-4H3,(H2,17,20)
InChIKeyKSHXMPICJQTNMY-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.74
Rot. Bonds2

About 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxamide

1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxamide (PubChem CID 115999198) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxamide
PubChem CID115999198
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxamide
SMILESCC1(C)CC(C)(C)CC(C(N)=O)(N2CCCNCC2)C1
InChIInChI=1S/C16H31N3O/c1-14(2)10-15(3,4)12-16(11-14,13(17)20)19-8-5-6-18-7-9-19/h18H,5-12H2,1-4H3,(H2,17,20)
InChIKeyKSHXMPICJQTNMY-UHFFFAOYSA-N
XLogP1.74
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazepan-1-yl)-3,3,5-trimethylcyclohexane-1-carboxamide
CID 61005750
methyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate
CID 115999224
3-(1,4-diazepan-1-yl)-5-methylthiolane-3-carboxamide
CID 79949170
ethyl 3,3,5,5-tetramethyl-1-piperazin-1-ylcyclohexane-1-carboxylate
CID 115999232
4-(1,4-diazepan-1-yl)piperidine-4-carboxylic acid
CID 61244103
3-piperazin-1-yloxolane-3-carboxamide;dihydrochloride
CID 134691013
ethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate
CID 54890252
2-(1,4-diazepan-1-yl)adamantane-2-carboxamide
CID 62780800
3-(1,4-diazepan-1-yl)-2-methyloxolane-3-carboxamide
CID 82719414
tert-butyl 1-(1,4-diazepan-1-yl)cyclobutane-1-carboxylate
CID 167715885
2-(1,4-diazepan-1-yl)-1,3-dihydroindene-2-carboxylic acid
CID 60993812
1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid
CID 106822616

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxamide?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxamide (CID 115999198) is 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxamide?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxamide is CC1(C)CC(C)(C)CC(C(N)=O)(N2CCCNCC2)C1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxamide?
The InChIKey is KSHXMPICJQTNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-14(2)10-15(3,4)12-16(11-14,13(17)20)19-8-5-6-18-7-9-19/h18H,5-12H2,1-4H3,(H2,17,20).
What are the key properties of 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxamide?
1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxamide has a molecular weight of 281.44 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxamide is sourced from PubChem (CID 115999198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).