1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-imidazol-1-ylbutan-1-one

C18H23ClN4O — CID 86848942

IUPAC1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-imidazol-1-ylbutan-1-one
SMILESO=C(CCCn1ccnc1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H23ClN4O/c19-17-4-1-3-16(13-17)14-21-9-11-23(12-10-21)18(24)5-2-7-22-8-6-20-15-22/h1,3-4,6,8,13,15H,2,5,7,9-12,14H2
InChIKeyPRYVZKYCZAXQEO-UHFFFAOYSA-N
MW346.86 g/mol
LogP2.66
Rot. Bonds6

About 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-imidazol-1-ylbutan-1-one

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-imidazol-1-ylbutan-1-one (PubChem CID 86848942) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-imidazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-imidazol-1-ylbutan-1-one
PubChem CID86848942
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-imidazol-1-ylbutan-1-one
SMILESO=C(CCCn1ccnc1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H23ClN4O/c19-17-4-1-3-16(13-17)14-21-9-11-23(12-10-21)18(24)5-2-7-22-8-6-20-15-22/h1,3-4,6,8,13,15H,2,5,7,9-12,14H2
InChIKeyPRYVZKYCZAXQEO-UHFFFAOYSA-N
XLogP2.66
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119832689
1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 71788587
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 19558445
(3-chlorophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 71788574
3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982286
1-(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)-4-imidazol-1-ylbutan-1-one
CID 70767519
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-imidazol-1-yl-4-pyridinyl)methanone
CID 87011035
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 39718387
2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70741660
benzyl N-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]carbamate
CID 55821651
N-(4-chlorophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 19293524
3-(4-benzylpiperazin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 155565209

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-imidazol-1-ylbutan-1-one?
The IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-imidazol-1-ylbutan-1-one (CID 86848942) is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-imidazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-imidazol-1-ylbutan-1-one?
The canonical SMILES for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-imidazol-1-ylbutan-1-one is O=C(CCCn1ccnc1)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-imidazol-1-ylbutan-1-one?
The InChIKey is PRYVZKYCZAXQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O/c19-17-4-1-3-16(13-17)14-21-9-11-23(12-10-21)18(24)5-2-7-22-8-6-20-15-22/h1,3-4,6,8,13,15H,2,5,7,9-12,14H2.
What are the key properties of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-imidazol-1-ylbutan-1-one?
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-imidazol-1-ylbutan-1-one has a molecular weight of 346.86 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-imidazol-1-ylbutan-1-one is sourced from PubChem (CID 86848942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).