1,4-diazepane-1-carboxamide

C6H13N3O — CID 16772094

IUPAC1,4-diazepane-1-carboxamide
SMILESNC(=O)N1CCCNCC1
InChIInChI=1S/C6H13N3O/c7-6(10)9-4-1-2-8-3-5-9/h8H,1-5H2,(H2,7,10)
InChIKeyQDYWEAYMBBJBPO-UHFFFAOYSA-N
MW143.19 g/mol
LogP-0.64
Rot. Bonds

About 1,4-diazepane-1-carboxamide

1,4-diazepane-1-carboxamide (PubChem CID 16772094) has the molecular formula C6H13N3O and a molecular weight of 143.19 g/mol. Its IUPAC name is 1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name1,4-diazepane-1-carboxamide
PubChem CID16772094
Molecular FormulaC6H13N3O
Molecular Weight143.19 g/mol
Exact Mass143.11
IUPAC Name1,4-diazepane-1-carboxamide
SMILESNC(=O)N1CCCNCC1
InChIInChI=1S/C6H13N3O/c7-6(10)9-4-1-2-8-3-5-9/h8H,1-5H2,(H2,7,10)
InChIKeyQDYWEAYMBBJBPO-UHFFFAOYSA-N
XLogP-0.64
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-Diazepane-1-carbaldehyde
CID 7006656
N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 23090334
N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 116012587
4-Methyl-1,4-diazepane-1-carboxamide
CID 14799482
1-(2-Aminoethyl)-1,3-diazepan-2-one
CID 20351980
3-Methyl-1,4-diazepane-1-carboxamide
CID 23090246
N-Methyl-1,4-diazepane-1-carboxamide
CID 23090547
N-butyl-1,4-diazepane-1-carboxamide
CID 28781787
N-ethyl-1,4-diazepane-1-carboxamide
CID 43164794
1-Ethyl-1,3-diazepan-2-one
CID 55300357
2-Methyl-1,4-diazepane-1-carboxamide
CID 57148212
N,4-dimethyl-1,4-diazepane-1-carboxamide
CID 59680276

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepane-1-carboxamide?
The IUPAC name of 1,4-diazepane-1-carboxamide (CID 16772094) is 1,4-diazepane-1-carboxamide.
What is the SMILES notation for 1,4-diazepane-1-carboxamide?
The canonical SMILES for 1,4-diazepane-1-carboxamide is NC(=O)N1CCCNCC1.
What is the InChIKey of 1,4-diazepane-1-carboxamide?
The InChIKey is QDYWEAYMBBJBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O/c7-6(10)9-4-1-2-8-3-5-9/h8H,1-5H2,(H2,7,10).
What are the key properties of 1,4-diazepane-1-carboxamide?
1,4-diazepane-1-carboxamide has a molecular weight of 143.19 g/mol, XLogP of -0.64, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepane-1-carboxamide is sourced from PubChem (CID 16772094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).