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

C26H28ClN5O2 — CID 46002028

IUPACN-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-ethylbenzamide
SMILESCCN(CC(=O)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C(=O)c1ccccc1
InChIInChI=1S/C26H28ClN5O2/c1-2-30(26(34)20-9-4-3-5-10-20)19-25(33)32-16-8-15-31(17-18-32)24-14-13-23(28-29-24)21-11-6-7-12-22(21)27/h3-7,9-14H,2,8,15-19H2,1H3
InChIKeyNKJWCZQEUSQGEE-UHFFFAOYSA-N
MW478.00 g/mol
LogP4.00
Rot. Bonds6

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

N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-ethylbenzamide (PubChem CID 46002028) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-ethylbenzamide.

Molecular Properties

Compound NameN-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-ethylbenzamide
PubChem CID46002028
Molecular FormulaC26H28ClN5O2
Molecular Weight478.00 g/mol
Exact Mass477.19
IUPAC NameN-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-ethylbenzamide
SMILESCCN(CC(=O)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C(=O)c1ccccc1
InChIInChI=1S/C26H28ClN5O2/c1-2-30(26(34)20-9-4-3-5-10-20)19-25(33)32-16-8-15-31(17-18-32)24-14-13-23(28-29-24)21-11-6-7-12-22(21)27/h3-7,9-14H,2,8,15-19H2,1H3
InChIKeyNKJWCZQEUSQGEE-UHFFFAOYSA-N
XLogP4.00
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 54.00
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-[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-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-propylbenzamide
CID 42834233
N-ethyl-3-fluoro-N-[2-oxo-2-[4-(6-phenylpyridazin-3-yl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 42833239
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-(1-phenylethyl)benzamide
CID 46001855
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[2-(diethylamino)ethyl]-4-methoxybenzamide
CID 42834151
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
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(cyclopropylmethyl)cyclobutanecarboxamide
CID 46002095
1-butan-2-yl-1-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea
CID 46002129
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-(3-methylbutyl)benzamide
CID 46001932
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-cyclopropyl-2-methylbenzamide
CID 46002056

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]-N-ethylbenzamide?
The IUPAC name of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-ethylbenzamide (CID 46002028) is N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-ethylbenzamide.
What is the SMILES notation for N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-ethylbenzamide?
The canonical SMILES for N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-ethylbenzamide is CCN(CC(=O)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C(=O)c1ccccc1.
What is the InChIKey of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-ethylbenzamide?
The InChIKey is NKJWCZQEUSQGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c1-2-30(26(34)20-9-4-3-5-10-20)19-25(33)32-16-8-15-31(17-18-32)24-14-13-23(28-29-24)21-11-6-7-12-22(21)27/h3-7,9-14H,2,8,15-19H2,1H3.
What are the key properties of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-ethylbenzamide?
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-ethylbenzamide has a molecular weight of 478.00 g/mol, XLogP of 4.00, 6 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]-N-ethylbenzamide is sourced from PubChem (CID 46002028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).