[3-methoxy-4-(3-methylbutoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride

C18H29ClN2O3 — CID 119579815

IUPAC[3-methoxy-4-(3-methylbutoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCNC(C)C2)ccc1OCCC(C)C.Cl
InChIInChI=1S/C18H28N2O3.ClH/c1-13(2)7-10-23-16-6-5-15(11-17(16)22-4)18(21)20-9-8-19-14(3)12-20;/h5-6,11,13-14,19H,7-10,12H2,1-4H3;1H
InChIKeyFAQSMWQXNSUILO-UHFFFAOYSA-N
MW356.89 g/mol
LogP2.98
Rot. Bonds6

About [3-methoxy-4-(3-methylbutoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride

[3-methoxy-4-(3-methylbutoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119579815) has the molecular formula C18H29ClN2O3 and a molecular weight of 356.89 g/mol. Its IUPAC name is [3-methoxy-4-(3-methylbutoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-methoxy-4-(3-methylbutoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119579815
Molecular FormulaC18H29ClN2O3
Molecular Weight356.89 g/mol
Exact Mass356.19
IUPAC Name[3-methoxy-4-(3-methylbutoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCNC(C)C2)ccc1OCCC(C)C.Cl
InChIInChI=1S/C18H28N2O3.ClH/c1-13(2)7-10-23-16-6-5-15(11-17(16)22-4)18(21)20-9-8-19-14(3)12-20;/h5-6,11,13-14,19H,7-10,12H2,1-4H3;1H
InChIKeyFAQSMWQXNSUILO-UHFFFAOYSA-N
XLogP2.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.89
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dimethoxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428147
2-[2-methoxy-4-[(3R)-3-methylpiperazine-1-carbonyl]phenoxy]-N-methylacetamide
CID 125119722
azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
CID 112793153
(4-aminopiperidin-1-yl)-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;hydrochloride
CID 119376011
1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119353645
(3-fluoro-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65418976
(4-cyclopentylpiperazin-1-yl)-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
CID 55584266
(3,5-dimethoxy-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 119580704
[2-(aminomethyl)piperidin-1-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;hydrochloride
CID 119468928
(4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427141
[1-[3-methoxy-4-(3-methylbutoxy)benzoyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 55507501
3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]azetidine-1-carboxamide
CID 146022969

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(3-methylbutoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [3-methoxy-4-(3-methylbutoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride (CID 119579815) is [3-methoxy-4-(3-methylbutoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [3-methoxy-4-(3-methylbutoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [3-methoxy-4-(3-methylbutoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride is COc1cc(C(=O)N2CCNC(C)C2)ccc1OCCC(C)C.Cl.
What is the InChIKey of [3-methoxy-4-(3-methylbutoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is FAQSMWQXNSUILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3.ClH/c1-13(2)7-10-23-16-6-5-15(11-17(16)22-4)18(21)20-9-8-19-14(3)12-20;/h5-6,11,13-14,19H,7-10,12H2,1-4H3;1H.
What are the key properties of [3-methoxy-4-(3-methylbutoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
[3-methoxy-4-(3-methylbutoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 356.89 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(3-methylbutoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119579815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).