1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-ethylbutan-1-one

C19H27ClN2O3 — CID 110801762

IUPAC1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN(C(=O)c2cc(Cl)c(C)cc2OC)CC1
InChIInChI=1S/C19H27ClN2O3/c1-5-14(6-2)18(23)21-7-9-22(10-8-21)19(24)15-12-16(20)13(3)11-17(15)25-4/h11-12,14H,5-10H2,1-4H3
InChIKeyFFTLCODEWGSQOG-UHFFFAOYSA-N
MW366.89 g/mol
LogP3.38
Rot. Bonds5

About 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-ethylbutan-1-one

1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-ethylbutan-1-one (PubChem CID 110801762) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
PubChem CID110801762
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Name1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCN(C(=O)c2cc(Cl)c(C)cc2OC)CC1
InChIInChI=1S/C19H27ClN2O3/c1-5-14(6-2)18(23)21-7-9-22(10-8-21)19(24)15-12-16(20)13(3)11-17(15)25-4/h11-12,14H,5-10H2,1-4H3
InChIKeyFFTLCODEWGSQOG-UHFFFAOYSA-N
XLogP3.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 113080603
(5-chloro-2-methoxy-4-methylphenyl)-piperidin-1-ylmethanone
CID 110762027
1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806015
4-(5-chloro-2-methoxy-4-methylbenzoyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 110812493
1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110806881
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 108569544
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 110818045
2-ethyl-1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365362
2-ethyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108544146
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-ethylbutan-1-one
CID 110797926
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 110801802
1-(5-chloro-2-methoxybenzoyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperidine-4-carboxamide
CID 55949123

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-ethylbutan-1-one (CID 110801762) is 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCN(C(=O)c2cc(Cl)c(C)cc2OC)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-ethylbutan-1-one?
The InChIKey is FFTLCODEWGSQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-5-14(6-2)18(23)21-7-9-22(10-8-21)19(24)15-12-16(20)13(3)11-17(15)25-4/h11-12,14H,5-10H2,1-4H3.
What are the key properties of 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-ethylbutan-1-one?
1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-ethylbutan-1-one has a molecular weight of 366.89 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 110801762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).