[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone

C18H27ClN2O3 — CID 112759581

IUPAC[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCN(C)CC2)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C18H27ClN2O3/c1-13(2)5-10-24-17-15(19)11-14(12-16(17)23-4)18(22)21-8-6-20(3)7-9-21/h11-13H,5-10H2,1-4H3
InChIKeyCXFDCBNFXNDLBC-UHFFFAOYSA-N
MW354.88 g/mol
LogP3.16
Rot. Bonds6

About [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone

[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 112759581) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID112759581
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Name[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCN(C)CC2)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C18H27ClN2O3/c1-13(2)5-10-24-17-15(19)11-14(12-16(17)23-4)18(22)21-8-6-20(3)7-9-21/h11-13H,5-10H2,1-4H3
InChIKeyCXFDCBNFXNDLBC-UHFFFAOYSA-N
XLogP3.16
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777676
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 60588791
[(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-[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 [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone (CID 112759581) is [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone is COc1cc(C(=O)N2CCN(C)CC2)cc(Cl)c1OCCC(C)C.
What is the InChIKey of [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is CXFDCBNFXNDLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O3/c1-13(2)5-10-24-17-15(19)11-14(12-16(17)23-4)18(22)21-8-6-20(3)7-9-21/h11-13H,5-10H2,1-4H3.
What are the key properties of [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 354.88 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 112759581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).