N-butyl-1,4-diazepane-1-carboxamide

C10H21N3O — CID 28781787

IUPACN-butyl-1,4-diazepane-1-carboxamide
SMILESCCCCNC(=O)N1CCCNCC1
InChIInChI=1S/C10H21N3O/c1-2-3-6-12-10(14)13-8-4-5-11-7-9-13/h11H,2-9H2,1H3,(H,12,14)
InChIKeyYPNLWJIOZPIOJJ-UHFFFAOYSA-N
MW199.30 g/mol
LogP0.79
Rot. Bonds3

About N-butyl-1,4-diazepane-1-carboxamide

N-butyl-1,4-diazepane-1-carboxamide (PubChem CID 28781787) has the molecular formula C10H21N3O and a molecular weight of 199.30 g/mol. Its IUPAC name is N-butyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-butyl-1,4-diazepane-1-carboxamide
PubChem CID28781787
Molecular FormulaC10H21N3O
Molecular Weight199.30 g/mol
Exact Mass199.17
IUPAC NameN-butyl-1,4-diazepane-1-carboxamide
SMILESCCCCNC(=O)N1CCCNCC1
InChIInChI=1S/C10H21N3O/c1-2-3-6-12-10(14)13-8-4-5-11-7-9-13/h11H,2-9H2,1H3,(H,12,14)
InChIKeyYPNLWJIOZPIOJJ-UHFFFAOYSA-N
XLogP0.79
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-butyl-1,4-diazepane-1-carboxamide (CID 28781787) is N-butyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-butyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-butyl-1,4-diazepane-1-carboxamide is CCCCNC(=O)N1CCCNCC1.
What is the InChIKey of N-butyl-1,4-diazepane-1-carboxamide?
The InChIKey is YPNLWJIOZPIOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O/c1-2-3-6-12-10(14)13-8-4-5-11-7-9-13/h11H,2-9H2,1H3,(H,12,14).
What are the key properties of N-butyl-1,4-diazepane-1-carboxamide?
N-butyl-1,4-diazepane-1-carboxamide has a molecular weight of 199.30 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 28781787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).