N-butyl-4-(5-cyano-2-pyridinyl)-1,4-diazepane-1-carboxamide

C16H23N5O — CID 2747242

IUPACN-butyl-4-(5-cyano-2-pyridinyl)-1,4-diazepane-1-carboxamide
SMILESCCCCNC(=O)N1CCCN(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C16H23N5O/c1-2-3-7-18-16(22)21-9-4-8-20(10-11-21)15-6-5-14(12-17)13-19-15/h5-6,13H,2-4,7-11H2,1H3,(H,18,22)
InChIKeyZUOJRDSZPXHPDN-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.98
Rot. Bonds4

About N-butyl-4-(5-cyano-2-pyridinyl)-1,4-diazepane-1-carboxamide

N-butyl-4-(5-cyano-2-pyridinyl)-1,4-diazepane-1-carboxamide (PubChem CID 2747242) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is N-butyl-4-(5-cyano-2-pyridinyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-(5-cyano-2-pyridinyl)-1,4-diazepane-1-carboxamide
PubChem CID2747242
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC NameN-butyl-4-(5-cyano-2-pyridinyl)-1,4-diazepane-1-carboxamide
SMILESCCCCNC(=O)N1CCCN(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C16H23N5O/c1-2-3-7-18-16(22)21-9-4-8-20(10-11-21)15-6-5-14(12-17)13-19-15/h5-6,13H,2-4,7-11H2,1H3,(H,18,22)
InChIKeyZUOJRDSZPXHPDN-UHFFFAOYSA-N
XLogP1.98
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-4-(5-cyano-2-pyridinyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-butyl-4-(5-cyano-2-pyridinyl)-1,4-diazepane-1-carboxamide (CID 2747242) is N-butyl-4-(5-cyano-2-pyridinyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-butyl-4-(5-cyano-2-pyridinyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-butyl-4-(5-cyano-2-pyridinyl)-1,4-diazepane-1-carboxamide is CCCCNC(=O)N1CCCN(c2ccc(C#N)cn2)CC1.
What is the InChIKey of N-butyl-4-(5-cyano-2-pyridinyl)-1,4-diazepane-1-carboxamide?
The InChIKey is ZUOJRDSZPXHPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-2-3-7-18-16(22)21-9-4-8-20(10-11-21)15-6-5-14(12-17)13-19-15/h5-6,13H,2-4,7-11H2,1H3,(H,18,22).
What are the key properties of N-butyl-4-(5-cyano-2-pyridinyl)-1,4-diazepane-1-carboxamide?
N-butyl-4-(5-cyano-2-pyridinyl)-1,4-diazepane-1-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(5-cyano-2-pyridinyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 2747242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).