1,2-dichloro-4-methoxybenzene;3-piperazin-1-yl-1-pyrrolidin-1-ylbutan-1-one

C19H29Cl2N3O2 — CID 156723659

IUPAC1,2-dichloro-4-methoxybenzene;3-piperazin-1-yl-1-pyrrolidin-1-ylbutan-1-one
SMILESCC(CC(=O)N1CCCC1)N1CCNCC1.COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H23N3O.C7H6Cl2O/c1-11(14-8-4-13-5-9-14)10-12(16)15-6-2-3-7-15;1-10-5-2-3-6(8)7(9)4-5/h11,13H,2-10H2,1H3;2-4H,1H3
InChIKeyNOYLYWAZNKTBHJ-UHFFFAOYSA-N
MW402.37 g/mol
LogP3.29
Rot. Bonds4

About 1,2-dichloro-4-methoxybenzene;3-piperazin-1-yl-1-pyrrolidin-1-ylbutan-1-one

1,2-dichloro-4-methoxybenzene;3-piperazin-1-yl-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 156723659) has the molecular formula C19H29Cl2N3O2 and a molecular weight of 402.37 g/mol. Its IUPAC name is 1,2-dichloro-4-methoxybenzene;3-piperazin-1-yl-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name1,2-dichloro-4-methoxybenzene;3-piperazin-1-yl-1-pyrrolidin-1-ylbutan-1-one
PubChem CID156723659
Molecular FormulaC19H29Cl2N3O2
Molecular Weight402.37 g/mol
Exact Mass401.16
IUPAC Name1,2-dichloro-4-methoxybenzene;3-piperazin-1-yl-1-pyrrolidin-1-ylbutan-1-one
SMILESCC(CC(=O)N1CCCC1)N1CCNCC1.COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H23N3O.C7H6Cl2O/c1-11(14-8-4-13-5-9-14)10-12(16)15-6-2-3-7-15;1-10-5-2-3-6(8)7(9)4-5/h11,13H,2-10H2,1H3;2-4H,1H3
InChIKeyNOYLYWAZNKTBHJ-UHFFFAOYSA-N
XLogP3.29
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dichlorophenyl)-3-piperazin-1-ylbutan-1-one
CID 82065298
3-(3-methoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 82090911
3,3-bis(4-methoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 164754110
2-(3,4-dichlorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112787311
2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 2995974
4-(2-ethyl-4-methoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 83941549
(2-chloro-5-methoxyphenyl)-piperidin-1-ylmethanone
CID 164894070
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
1-[(3,4-dichlorophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3260597
1-(2-chloro-5-methoxyphenyl)piperazine
CID 18663028
1-[4-[2-(2-chloro-4-methoxyphenyl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110800357
1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride
CID 119414905

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-methoxybenzene;3-piperazin-1-yl-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 1,2-dichloro-4-methoxybenzene;3-piperazin-1-yl-1-pyrrolidin-1-ylbutan-1-one (CID 156723659) is 1,2-dichloro-4-methoxybenzene;3-piperazin-1-yl-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 1,2-dichloro-4-methoxybenzene;3-piperazin-1-yl-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 1,2-dichloro-4-methoxybenzene;3-piperazin-1-yl-1-pyrrolidin-1-ylbutan-1-one is CC(CC(=O)N1CCCC1)N1CCNCC1.COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,2-dichloro-4-methoxybenzene;3-piperazin-1-yl-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is NOYLYWAZNKTBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O.C7H6Cl2O/c1-11(14-8-4-13-5-9-14)10-12(16)15-6-2-3-7-15;1-10-5-2-3-6(8)7(9)4-5/h11,13H,2-10H2,1H3;2-4H,1H3.
What are the key properties of 1,2-dichloro-4-methoxybenzene;3-piperazin-1-yl-1-pyrrolidin-1-ylbutan-1-one?
1,2-dichloro-4-methoxybenzene;3-piperazin-1-yl-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 402.37 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-methoxybenzene;3-piperazin-1-yl-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 156723659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).