4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide

C20H22ClN5O — CID 154673176

IUPAC4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N2CCCN(c3ccnc(Cl)c3C#N)CC2)cc1
InChIInChI=1S/C20H22ClN5O/c1-24(2)20(27)15-4-6-16(7-5-15)25-10-3-11-26(13-12-25)18-8-9-23-19(21)17(18)14-22/h4-9H,3,10-13H2,1-2H3
InChIKeyPNDAFXYILKSMCH-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.03
Rot. Bonds3

About 4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide

4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide (PubChem CID 154673176) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide
PubChem CID154673176
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(N2CCCN(c3ccnc(Cl)c3C#N)CC2)cc1
InChIInChI=1S/C20H22ClN5O/c1-24(2)20(27)15-4-6-16(7-5-15)25-10-3-11-26(13-12-25)18-8-9-23-19(21)17(18)14-22/h4-9H,3,10-13H2,1-2H3
InChIKeyPNDAFXYILKSMCH-UHFFFAOYSA-N
XLogP3.03
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide (CID 154673176) is 4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(N2CCCN(c3ccnc(Cl)c3C#N)CC2)cc1.
What is the InChIKey of 4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide?
The InChIKey is PNDAFXYILKSMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c1-24(2)20(27)15-4-6-16(7-5-15)25-10-3-11-26(13-12-25)18-8-9-23-19(21)17(18)14-22/h4-9H,3,10-13H2,1-2H3.
What are the key properties of 4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide?
4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide has a molecular weight of 383.88 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 154673176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).