(4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride

C18H28Cl2N2O3 — CID 120572679

IUPAC(4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCNC(C)C2C)cc1OC.Cl
InChIInChI=1S/C18H27ClN2O3.ClH/c1-5-6-9-24-17-15(19)10-14(11-16(17)23-4)18(22)21-8-7-20-12(2)13(21)3;/h10-13,20H,5-9H2,1-4H3;1H
InChIKeyDHFAKXGELKFQCS-UHFFFAOYSA-N
MW391.34 g/mol
LogP3.77
Rot. Bonds6

About (4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride

(4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 120572679) has the molecular formula C18H28Cl2N2O3 and a molecular weight of 391.34 g/mol. Its IUPAC name is (4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
PubChem CID120572679
Molecular FormulaC18H28Cl2N2O3
Molecular Weight391.34 g/mol
Exact Mass390.15
IUPAC Name(4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCNC(C)C2C)cc1OC.Cl
InChIInChI=1S/C18H27ClN2O3.ClH/c1-5-6-9-24-17-15(19)10-14(11-16(17)23-4)18(22)21-8-7-20-12(2)13(21)3;/h10-13,20H,5-9H2,1-4H3;1H
InChIKeyDHFAKXGELKFQCS-UHFFFAOYSA-N
XLogP3.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572680
(3-bromo-4-ethoxy-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120573154
(4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride
CID 119376097
(3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572626
(4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 119578140
4-butoxy-3-chloro-5-methoxy-N-(2-methylpiperidin-3-yl)benzamide
CID 120577293
1-(4-butoxy-3-chloro-5-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119227
4-butoxy-3-chloro-5-methoxy-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119513746
[4-(3-aminopropoxy)piperidin-1-yl]-(4-butoxy-3-chloro-5-methoxyphenyl)methanone
CID 119664059
4-butoxy-3-chloro-5-methoxy-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119448351
4-butoxy-3-chloro-5-methoxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513747
(3-chloro-5-methoxy-4-propoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120998089

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of (4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride (CID 120572679) is (4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for (4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride is CCCCOc1c(Cl)cc(C(=O)N2CCNC(C)C2C)cc1OC.Cl.
What is the InChIKey of (4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is DHFAKXGELKFQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O3.ClH/c1-5-6-9-24-17-15(19)10-14(11-16(17)23-4)18(22)21-8-7-20-12(2)13(21)3;/h10-13,20H,5-9H2,1-4H3;1H.
What are the key properties of (4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride?
(4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 391.34 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120572679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).