2-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)-1,4-diazepan-1-yl]ethanone

C19H28ClN3O — CID 138382667

IUPAC2-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCN1CCC(N2CCCN(C(=O)Cc3ccccc3Cl)CC2)CC1
InChIInChI=1S/C19H28ClN3O/c1-21-11-7-17(8-12-21)22-9-4-10-23(14-13-22)19(24)15-16-5-2-3-6-18(16)20/h2-3,5-6,17H,4,7-15H2,1H3
InChIKeySTJZDGQBMSOUPP-UHFFFAOYSA-N
MW349.91 g/mol
LogP2.51
Rot. Bonds3

About 2-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)-1,4-diazepan-1-yl]ethanone

2-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 138382667) has the molecular formula C19H28ClN3O and a molecular weight of 349.91 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID138382667
Molecular FormulaC19H28ClN3O
Molecular Weight349.91 g/mol
Exact Mass349.19
IUPAC Name2-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCN1CCC(N2CCCN(C(=O)Cc3ccccc3Cl)CC2)CC1
InChIInChI=1S/C19H28ClN3O/c1-21-11-7-17(8-12-21)22-9-4-10-23(14-13-22)19(24)15-16-5-2-3-6-18(16)20/h2-3,5-6,17H,4,7-15H2,1H3
InChIKeySTJZDGQBMSOUPP-UHFFFAOYSA-N
XLogP2.51
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.91
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 90616293
2-(2-chlorophenyl)-1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]ethanone
CID 97014148
1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-1,4-diazepane
CID 118887253
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone
CID 63394834
1-[4-[2-(2-chlorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797231
1-(4-cyclopentylpiperazin-1-yl)-2-(2-methylphenyl)ethanone
CID 110708909
1-(4-cyclohexylpiperazin-1-yl)-2-(2-methylphenyl)ethanone
CID 17145729
2-(2-chloro-3-methylphenyl)-1-(4-cyclopentylpiperazin-1-yl)ethanone
CID 136535913
2-(2-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 90382743
2-(2-chlorophenyl)-1-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 94161042
2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110797575
2-(4-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 110868312

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)-1,4-diazepan-1-yl]ethanone (CID 138382667) is 2-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)-1,4-diazepan-1-yl]ethanone is CN1CCC(N2CCCN(C(=O)Cc3ccccc3Cl)CC2)CC1.
What is the InChIKey of 2-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is STJZDGQBMSOUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O/c1-21-11-7-17(8-12-21)22-9-4-10-23(14-13-22)19(24)15-16-5-2-3-6-18(16)20/h2-3,5-6,17H,4,7-15H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)-1,4-diazepan-1-yl]ethanone?
2-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 349.91 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[4-(1-methylpiperidin-4-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 138382667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).