N-cyclohexyl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide

C12H21N3O — CID 91902388

IUPACN-cyclohexyl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
SMILESO=C(NC1CCCCC1)C1=NCCCCN1
InChIInChI=1S/C12H21N3O/c16-12(11-13-8-4-5-9-14-11)15-10-6-2-1-3-7-10/h10H,1-9H2,(H,13,14)(H,15,16)
InChIKeyCDBSSXNQBLKGOR-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.22
Rot. Bonds2

About N-cyclohexyl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide

N-cyclohexyl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide (PubChem CID 91902388) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is N-cyclohexyl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
PubChem CID91902388
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC NameN-cyclohexyl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
SMILESO=C(NC1CCCCC1)C1=NCCCCN1
InChIInChI=1S/C12H21N3O/c16-12(11-13-8-4-5-9-14-11)15-10-6-2-1-3-7-10/h10H,1-9H2,(H,13,14)(H,15,16)
InChIKeyCDBSSXNQBLKGOR-UHFFFAOYSA-N
XLogP1.22
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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N-cyclohexyl-4,5-dihydro-1H-imidazole-2-carboxamide
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3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-carboxamide
CID 45120933
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CID 55064163
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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
The IUPAC name of N-cyclohexyl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide (CID 91902388) is N-cyclohexyl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide.
What is the SMILES notation for N-cyclohexyl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
The canonical SMILES for N-cyclohexyl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide is O=C(NC1CCCCC1)C1=NCCCCN1.
What is the InChIKey of N-cyclohexyl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
The InChIKey is CDBSSXNQBLKGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c16-12(11-13-8-4-5-9-14-11)15-10-6-2-1-3-7-10/h10H,1-9H2,(H,13,14)(H,15,16).
What are the key properties of N-cyclohexyl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
N-cyclohexyl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide has a molecular weight of 223.32 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide is sourced from PubChem (CID 91902388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).