(4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone

C18H27ClN2O3 — CID 119578140

IUPAC(4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCNC(C)C2)cc1OCC
InChIInChI=1S/C18H27ClN2O3/c1-4-6-9-24-17-15(19)10-14(11-16(17)23-5-2)18(22)21-8-7-20-13(3)12-21/h10-11,13,20H,4-9,12H2,1-3H3
InChIKeyADTJYTOJEYCHBK-UHFFFAOYSA-N
MW354.88 g/mol
LogP3.35
Rot. Bonds7

About (4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone

(4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone (PubChem CID 119578140) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is (4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone
PubChem CID119578140
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Name(4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCNC(C)C2)cc1OCC
InChIInChI=1S/C18H27ClN2O3/c1-4-6-9-24-17-15(19)10-14(11-16(17)23-5-2)18(22)21-8-7-20-13(3)12-21/h10-11,13,20H,4-9,12H2,1-3H3
InChIKeyADTJYTOJEYCHBK-UHFFFAOYSA-N
XLogP3.35
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone;hydrochloride
CID 119410946
(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
CID 112759341
[3-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119484913
(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561521
(3-chloro-5-ethoxy-4-propoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119636050
[4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119518487
(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone
CID 60558490
azetidin-1-yl-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone
CID 78805812
1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251784
(3S,4S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952644
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride
CID 119484252
(4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572680

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone?
The IUPAC name of (4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone (CID 119578140) is (4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone?
The canonical SMILES for (4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone is CCCCOc1c(Cl)cc(C(=O)N2CCNC(C)C2)cc1OCC.
What is the InChIKey of (4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone?
The InChIKey is ADTJYTOJEYCHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O3/c1-4-6-9-24-17-15(19)10-14(11-16(17)23-5-2)18(22)21-8-7-20-13(3)12-21/h10-11,13,20H,4-9,12H2,1-3H3.
What are the key properties of (4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone?
(4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone has a molecular weight of 354.88 g/mol, XLogP of 3.35, 7 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-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 119578140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).