N-(3-chlorophenyl)-4-[6-(dimethylamino)pyridazine-3-carbonyl]-1,4-diazepane-1-carboxamide

C19H23ClN6O2 — CID 56511444

IUPACN-(3-chlorophenyl)-4-[6-(dimethylamino)pyridazine-3-carbonyl]-1,4-diazepane-1-carboxamide
SMILESCN(C)c1ccc(C(=O)N2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)nn1
InChIInChI=1S/C19H23ClN6O2/c1-24(2)17-8-7-16(22-23-17)18(27)25-9-4-10-26(12-11-25)19(28)21-15-6-3-5-14(20)13-15/h3,5-8,13H,4,9-12H2,1-2H3,(H,21,28)
InChIKeyWZUXTVGVSXEGAS-UHFFFAOYSA-N
MW402.89 g/mol
LogP2.58
Rot. Bonds3

About N-(3-chlorophenyl)-4-[6-(dimethylamino)pyridazine-3-carbonyl]-1,4-diazepane-1-carboxamide

N-(3-chlorophenyl)-4-[6-(dimethylamino)pyridazine-3-carbonyl]-1,4-diazepane-1-carboxamide (PubChem CID 56511444) has the molecular formula C19H23ClN6O2 and a molecular weight of 402.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[6-(dimethylamino)pyridazine-3-carbonyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[6-(dimethylamino)pyridazine-3-carbonyl]-1,4-diazepane-1-carboxamide
PubChem CID56511444
Molecular FormulaC19H23ClN6O2
Molecular Weight402.89 g/mol
Exact Mass402.16
IUPAC NameN-(3-chlorophenyl)-4-[6-(dimethylamino)pyridazine-3-carbonyl]-1,4-diazepane-1-carboxamide
SMILESCN(C)c1ccc(C(=O)N2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)nn1
InChIInChI=1S/C19H23ClN6O2/c1-24(2)17-8-7-16(22-23-17)18(27)25-9-4-10-26(12-11-25)19(28)21-15-6-3-5-14(20)13-15/h3,5-8,13H,4,9-12H2,1-2H3,(H,21,28)
InChIKeyWZUXTVGVSXEGAS-UHFFFAOYSA-N
XLogP2.58
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[3-(dimethylamino)phenyl]azetidine-1-carboxamide
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[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-[6-(dimethylamino)pyridazin-3-yl]methanone
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N-(3-chlorophenyl)-4-(3,5-dichloro-4-pyridinyl)-1,4-diazepane-1-carboxamide
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1-(3-chlorophenyl)-3-[4-(dimethylamino)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 42659108
N-(3-chlorophenyl)-4-(2-methoxy-2-phenylacetyl)-1,4-diazepane-1-carboxamide
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N-(3-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 707662

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[6-(dimethylamino)pyridazine-3-carbonyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-[6-(dimethylamino)pyridazine-3-carbonyl]-1,4-diazepane-1-carboxamide (CID 56511444) is N-(3-chlorophenyl)-4-[6-(dimethylamino)pyridazine-3-carbonyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[6-(dimethylamino)pyridazine-3-carbonyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[6-(dimethylamino)pyridazine-3-carbonyl]-1,4-diazepane-1-carboxamide is CN(C)c1ccc(C(=O)N2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)nn1.
What is the InChIKey of N-(3-chlorophenyl)-4-[6-(dimethylamino)pyridazine-3-carbonyl]-1,4-diazepane-1-carboxamide?
The InChIKey is WZUXTVGVSXEGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O2/c1-24(2)17-8-7-16(22-23-17)18(27)25-9-4-10-26(12-11-25)19(28)21-15-6-3-5-14(20)13-15/h3,5-8,13H,4,9-12H2,1-2H3,(H,21,28).
What are the key properties of N-(3-chlorophenyl)-4-[6-(dimethylamino)pyridazine-3-carbonyl]-1,4-diazepane-1-carboxamide?
N-(3-chlorophenyl)-4-[6-(dimethylamino)pyridazine-3-carbonyl]-1,4-diazepane-1-carboxamide has a molecular weight of 402.89 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[6-(dimethylamino)pyridazine-3-carbonyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 56511444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).