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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Related Compounds

4-[4-(6-cyanoquinolin-4-yl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide
CID 146403430
4-bromo-N,N-dimethylbenzamide;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxylate;4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-dimethylbenzamide;4-(1,4-diazepan-1-yl)-N,N-dimethylbenzamide;2,4-dichloropyridine-3-carbonitrile;ethane;methyl 3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxylate;methyl 2-sulfanylacetate
CID 164992840
4-[4-(2-acetyl-3-aminothieno[2,3-b]pyridin-4-yl)-1,4-diazepan-1-yl]-N,N-bis(trideuteriomethyl)benzamide
CID 165087988
2-methyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 151808878
3-amino-4-[4-[4-(dimethylcarbamoyl)phenyl]-1,4-diazepan-1-yl]-6-methylthieno[2,3-b]pyridine-2-carboxylic acid
CID 175592708
4-bromobenzoic acid;4-bromo-N,N-bis(trideuteriomethyl)benzamide;tert-butyl 4-[4-[bis(trideuteriomethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate;tert-butyl formate;4-[4-(2-chloro-3-cyano-4-pyridinyl)-1,4-diazepan-1-yl]-N,N-bis(trideuteriomethyl)benzamide;1,4-diazepane;4-(1,4-diazepan-1-yl)-N,N-bis(trideuteriomethyl)benzamide;2,4-dichloropyridine-3-carbonitrile;ethane;methyl 3-amino-4-[4-[4-[bis(trideuteriomethyl)carbamoyl]phenyl]-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxylate;methyl 2-sulfanylacetate;1,1,1-trideuterio-N-methylmethanamine
CID 164984759
1-[4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]phenyl]ethanone
CID 4885142
2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile
CID 55023991
N,N-dimethyl-4-[4-[(1-pyrimidin-2-ylpiperidin-3-yl)methylamino]piperidin-1-yl]benzamide
CID 45177868
N,N-dimethyl-4-[4-(1-phenylpiperidin-4-yl)piperidin-1-yl]benzamide
CID 140931570
6-chloro-5-cyano-N,N-dimethyl-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 175758727
tert-butyl 4-[4-[bis(trideuteriomethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 164755775

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).