1-[4-(4-chloro-3-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[(Z)-(1-chloro-3-pyridin-3-ylpropan-2-ylidene)amino]-ethylamino]ethanone

C24H31Cl2N5O2 — CID 143061796

IUPAC1-[4-(4-chloro-3-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[(Z)-(1-chloro-3-pyridin-3-ylpropan-2-ylidene)amino]-ethylamino]ethanone
SMILESCCN(CC(=O)N1CCCN(c2ccc(Cl)c(OC)c2)CC1)/N=C(\CCl)Cc1cccnc1
InChIInChI=1S/C24H31Cl2N5O2/c1-3-31(28-20(16-25)14-19-6-4-9-27-17-19)18-24(32)30-11-5-10-29(12-13-30)21-7-8-22(26)23(15-21)33-2/h4,6-9,15,17H,3,5,10-14,16,18H2,1-2H3/b28-20-
InChIKeyCSNZPMSLLPRNEK-RRAHZORUSA-N
MW492.45 g/mol
LogP3.94
Rot. Bonds9

About 1-[4-(4-chloro-3-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[(Z)-(1-chloro-3-pyridin-3-ylpropan-2-ylidene)amino]-ethylamino]ethanone

1-[4-(4-chloro-3-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[(Z)-(1-chloro-3-pyridin-3-ylpropan-2-ylidene)amino]-ethylamino]ethanone (PubChem CID 143061796) has the molecular formula C24H31Cl2N5O2 and a molecular weight of 492.45 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[(Z)-(1-chloro-3-pyridin-3-ylpropan-2-ylidene)amino]-ethylamino]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[(Z)-(1-chloro-3-pyridin-3-ylpropan-2-ylidene)amino]-ethylamino]ethanone
PubChem CID143061796
Molecular FormulaC24H31Cl2N5O2
Molecular Weight492.45 g/mol
Exact Mass491.19
IUPAC Name1-[4-(4-chloro-3-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[(Z)-(1-chloro-3-pyridin-3-ylpropan-2-ylidene)amino]-ethylamino]ethanone
SMILESCCN(CC(=O)N1CCCN(c2ccc(Cl)c(OC)c2)CC1)/N=C(\CCl)Cc1cccnc1
InChIInChI=1S/C24H31Cl2N5O2/c1-3-31(28-20(16-25)14-19-6-4-9-27-17-19)18-24(32)30-11-5-10-29(12-13-30)21-7-8-22(26)23(15-21)33-2/h4,6-9,15,17H,3,5,10-14,16,18H2,1-2H3/b28-20-
InChIKeyCSNZPMSLLPRNEK-RRAHZORUSA-N
XLogP3.94
TPSA61.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-(4-chloro-3-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[(Z)-(1-chloro-3-pyridin-3-ylpropan-2-ylidene)amino]-ethylamino]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[[(Z)-(1-chloro-4,4,4-trifluorobutan-2-ylidene)amino]-ethylamino]ethanone
CID 143061332
N'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide
CID 143061825
(2E)-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]pentanehydrazide;ethane
CID 143061667
2-amino-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061887
acetylene;2-[1-aminopropan-2-yl-[(Z)-(3-chloro-1,1-difluoropropan-2-ylidene)amino]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061760
5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluorobutan-2-ylidene)amino]-ethylamino]acetyl]-1,4-diazepan-1-yl]-4-methoxybenzaldehyde;ethane
CID 143061800
2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 4740944
1-(4-chloro-3-methoxyphenyl)-2-pyridin-3-ylethanone
CID 79698529
1-[4-(3-chloro-4-methoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 113077100
2-chloro-1-[4-(4-chloro-3-ethylphenyl)piperazin-1-yl]ethanone
CID 91465258
CID 58237741
CID 58237741
2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-(4-chloro-3,5-dipyridin-2-ylpyrazol-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-(4-chloro-3-pyridin-2-yl-1H-pyrazol-5-yl)pyridine
CID 157162002

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[(Z)-(1-chloro-3-pyridin-3-ylpropan-2-ylidene)amino]-ethylamino]ethanone?
The IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[(Z)-(1-chloro-3-pyridin-3-ylpropan-2-ylidene)amino]-ethylamino]ethanone (CID 143061796) is 1-[4-(4-chloro-3-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[(Z)-(1-chloro-3-pyridin-3-ylpropan-2-ylidene)amino]-ethylamino]ethanone.
What is the SMILES notation for 1-[4-(4-chloro-3-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[(Z)-(1-chloro-3-pyridin-3-ylpropan-2-ylidene)amino]-ethylamino]ethanone?
The canonical SMILES for 1-[4-(4-chloro-3-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[(Z)-(1-chloro-3-pyridin-3-ylpropan-2-ylidene)amino]-ethylamino]ethanone is CCN(CC(=O)N1CCCN(c2ccc(Cl)c(OC)c2)CC1)/N=C(\CCl)Cc1cccnc1.
What is the InChIKey of 1-[4-(4-chloro-3-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[(Z)-(1-chloro-3-pyridin-3-ylpropan-2-ylidene)amino]-ethylamino]ethanone?
The InChIKey is CSNZPMSLLPRNEK-RRAHZORUSA-N. The full InChI is InChI=1S/C24H31Cl2N5O2/c1-3-31(28-20(16-25)14-19-6-4-9-27-17-19)18-24(32)30-11-5-10-29(12-13-30)21-7-8-22(26)23(15-21)33-2/h4,6-9,15,17H,3,5,10-14,16,18H2,1-2H3/b28-20-.
What are the key properties of 1-[4-(4-chloro-3-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[(Z)-(1-chloro-3-pyridin-3-ylpropan-2-ylidene)amino]-ethylamino]ethanone?
1-[4-(4-chloro-3-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[(Z)-(1-chloro-3-pyridin-3-ylpropan-2-ylidene)amino]-ethylamino]ethanone has a molecular weight of 492.45 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-methoxyphenyl)-1,4-diazepan-1-yl]-2-[[(Z)-(1-chloro-3-pyridin-3-ylpropan-2-ylidene)amino]-ethylamino]ethanone is sourced from PubChem (CID 143061796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).