N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-propylbenzamide

C28H32ClN5O2 — CID 42834233

IUPACN-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-propylbenzamide
SMILESCCCN(CC(=O)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C(=O)c1ccccc1C
InChIInChI=1S/C28H32ClN5O2/c1-3-15-34(28(36)22-10-5-4-9-21(22)2)20-27(35)33-17-8-16-32(18-19-33)26-14-13-25(30-31-26)23-11-6-7-12-24(23)29/h4-7,9-14H,3,8,15-20H2,1-2H3
InChIKeyGSNHWNUDJNJUNW-UHFFFAOYSA-N
MW506.05 g/mol
LogP4.70
Rot. Bonds7

About N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-propylbenzamide

N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-propylbenzamide (PubChem CID 42834233) has the molecular formula C28H32ClN5O2 and a molecular weight of 506.05 g/mol. Its IUPAC name is N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-propylbenzamide.

Molecular Properties

Compound NameN-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-propylbenzamide
PubChem CID42834233
Molecular FormulaC28H32ClN5O2
Molecular Weight506.05 g/mol
Exact Mass505.22
IUPAC NameN-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-propylbenzamide
SMILESCCCN(CC(=O)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C(=O)c1ccccc1C
InChIInChI=1S/C28H32ClN5O2/c1-3-15-34(28(36)22-10-5-4-9-21(22)2)20-27(35)33-17-8-16-32(18-19-33)26-14-13-25(30-31-26)23-11-6-7-12-24(23)29/h4-7,9-14H,3,8,15-20H2,1-2H3
InChIKeyGSNHWNUDJNJUNW-UHFFFAOYSA-N
XLogP4.70
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.05
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-cyclopropyl-2-methylbenzamide
CID 46002056
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-ethylbenzamide
CID 46002028
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-fluorobenzamide
CID 46002081
4-chloro-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 46001975
N-butyl-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 46001938
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(cyclopropylmethyl)cyclobutanecarboxamide
CID 46002095
N-butyl-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 46001933
1-[(2R)-butan-2-yl]-3-tert-butyl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]urea
CID 93157906
N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide
CID 93157382
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-methoxybenzamide
CID 42834151
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-(2-methylbutyl)benzamide
CID 46002719
N-[(2S)-butan-2-yl]-N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-4-methoxybenzamide
CID 98435449

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-propylbenzamide?
The IUPAC name of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-propylbenzamide (CID 42834233) is N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-propylbenzamide.
What is the SMILES notation for N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-propylbenzamide?
The canonical SMILES for N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-propylbenzamide is CCCN(CC(=O)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C(=O)c1ccccc1C.
What is the InChIKey of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-propylbenzamide?
The InChIKey is GSNHWNUDJNJUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O2/c1-3-15-34(28(36)22-10-5-4-9-21(22)2)20-27(35)33-17-8-16-32(18-19-33)26-14-13-25(30-31-26)23-11-6-7-12-24(23)29/h4-7,9-14H,3,8,15-20H2,1-2H3.
What are the key properties of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-propylbenzamide?
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-propylbenzamide has a molecular weight of 506.05 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-propylbenzamide is sourced from PubChem (CID 42834233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).