4-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,4-diazepane-1-carboxamide

C15H27N3O — CID 129401310

IUPAC4-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,4-diazepane-1-carboxamide
SMILESCC1=CCC[C@@H](C)[C@@H]1CN1CCCN(C(N)=O)CC1
InChIInChI=1S/C15H27N3O/c1-12-5-3-6-13(2)14(12)11-17-7-4-8-18(10-9-17)15(16)19/h5,13-14H,3-4,6-11H2,1-2H3,(H2,16,19)/t13-,14-/m1/s1
InChIKeyWCPGXNJBIHHPCZ-ZIAGYGMSSA-N
MW265.40 g/mol
LogP2.07
Rot. Bonds2

About 4-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,4-diazepane-1-carboxamide

4-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,4-diazepane-1-carboxamide (PubChem CID 129401310) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is 4-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,4-diazepane-1-carboxamide
PubChem CID129401310
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Name4-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,4-diazepane-1-carboxamide
SMILESCC1=CCC[C@@H](C)[C@@H]1CN1CCCN(C(N)=O)CC1
InChIInChI=1S/C15H27N3O/c1-12-5-3-6-13(2)14(12)11-17-7-4-8-18(10-9-17)15(16)19/h5,13-14H,3-4,6-11H2,1-2H3,(H2,16,19)/t13-,14-/m1/s1
InChIKeyWCPGXNJBIHHPCZ-ZIAGYGMSSA-N
XLogP2.07
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,4-diazepane-1-carboxamide (CID 129401310) is 4-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,4-diazepane-1-carboxamide is CC1=CCC[C@@H](C)[C@@H]1CN1CCCN(C(N)=O)CC1.
What is the InChIKey of 4-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is WCPGXNJBIHHPCZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H27N3O/c1-12-5-3-6-13(2)14(12)11-17-7-4-8-18(10-9-17)15(16)19/h5,13-14H,3-4,6-11H2,1-2H3,(H2,16,19)/t13-,14-/m1/s1.
What are the key properties of 4-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,4-diazepane-1-carboxamide?
4-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 265.40 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 129401310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).