1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone

C19H27ClN2O4 — CID 78777676

IUPAC1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone
SMILESCOc1cc(C(=O)N2CCN(C(C)=O)CC2)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C19H27ClN2O4/c1-13(2)5-10-26-18-16(20)11-15(12-17(18)25-4)19(24)22-8-6-21(7-9-22)14(3)23/h11-13H,5-10H2,1-4H3
InChIKeyMEZYWEQPFDBMCV-UHFFFAOYSA-N
MW382.89 g/mol
LogP3.08
Rot. Bonds6

About 1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone

1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone (PubChem CID 78777676) has the molecular formula C19H27ClN2O4 and a molecular weight of 382.89 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone
PubChem CID78777676
Molecular FormulaC19H27ClN2O4
Molecular Weight382.89 g/mol
Exact Mass382.17
IUPAC Name1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone
SMILESCOc1cc(C(=O)N2CCN(C(C)=O)CC2)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C19H27ClN2O4/c1-13(2)5-10-26-18-16(20)11-15(12-17(18)25-4)19(24)22-8-6-21(7-9-22)14(3)23/h11-13H,5-10H2,1-4H3
InChIKeyMEZYWEQPFDBMCV-UHFFFAOYSA-N
XLogP3.08
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759581
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]methanone;hydrochloride
CID 120659326
(3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid
CID 119113443
(2R)-4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]morpholine-2-carboxylic acid
CID 129468827
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 60588791
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809649
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone
CID 112759339
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401216
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 26758161
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 55584592
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777637
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 60591480

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone (CID 78777676) is 1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone is COc1cc(C(=O)N2CCN(C(C)=O)CC2)cc(Cl)c1OCCC(C)C.
What is the InChIKey of 1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone?
The InChIKey is MEZYWEQPFDBMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O4/c1-13(2)5-10-26-18-16(20)11-15(12-17(18)25-4)19(24)22-8-6-21(7-9-22)14(3)23/h11-13H,5-10H2,1-4H3.
What are the key properties of 1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone?
1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone has a molecular weight of 382.89 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 78777676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).