(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone

C23H35ClN2O4 — CID 60558490

IUPAC(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCC(N3CCOC(C)C3)CC2)cc1OCC
InChIInChI=1S/C23H35ClN2O4/c1-4-6-12-30-22-20(24)14-18(15-21(22)28-5-2)23(27)25-9-7-19(8-10-25)26-11-13-29-17(3)16-26/h14-15,17,19H,4-13,16H2,1-3H3
InChIKeyGEBNOQJYFNYPQD-UHFFFAOYSA-N
MW439.00 g/mol
LogP4.24
Rot. Bonds8

About (4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone

(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone (PubChem CID 60558490) has the molecular formula C23H35ClN2O4 and a molecular weight of 439.00 g/mol. Its IUPAC name is (4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone
PubChem CID60558490
Molecular FormulaC23H35ClN2O4
Molecular Weight439.00 g/mol
Exact Mass438.23
IUPAC Name(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCC(N3CCOC(C)C3)CC2)cc1OCC
InChIInChI=1S/C23H35ClN2O4/c1-4-6-12-30-22-20(24)14-18(15-21(22)28-5-2)23(27)25-9-7-19(8-10-25)26-11-13-29-17(3)16-26/h14-15,17,19H,4-13,16H2,1-3H3
InChIKeyGEBNOQJYFNYPQD-UHFFFAOYSA-N
XLogP4.24
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 60559152
(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561521
(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
CID 112759341
[(3R)-3-aminopyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone;hydrochloride
CID 119410946
[4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119518487
[3-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119484913
(4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 119578140
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560795
(2,6-dichloro-4-pyridinyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone
CID 86846041
azetidin-1-yl-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone
CID 78805812
[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride
CID 119662351
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645244

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone (CID 60558490) is (4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone is CCCCOc1c(Cl)cc(C(=O)N2CCC(N3CCOC(C)C3)CC2)cc1OCC.
What is the InChIKey of (4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone?
The InChIKey is GEBNOQJYFNYPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClN2O4/c1-4-6-12-30-22-20(24)14-18(15-21(22)28-5-2)23(27)25-9-7-19(8-10-25)26-11-13-29-17(3)16-26/h14-15,17,19H,4-13,16H2,1-3H3.
What are the key properties of (4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone?
(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone has a molecular weight of 439.00 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 60558490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).