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

C19H29ClN2O3 — CID 119561521

IUPAC(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCC(NC)CC2)cc1OCC
InChIInChI=1S/C19H29ClN2O3/c1-4-6-11-25-18-16(20)12-14(13-17(18)24-5-2)19(23)22-9-7-15(21-3)8-10-22/h12-13,15,21H,4-11H2,1-3H3
InChIKeyNQHZUAOYVQAINZ-UHFFFAOYSA-N
MW368.91 g/mol
LogP3.74
Rot. Bonds8

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

(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone (PubChem CID 119561521) has the molecular formula C19H29ClN2O3 and a molecular weight of 368.91 g/mol. Its IUPAC name is (4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
PubChem CID119561521
Molecular FormulaC19H29ClN2O3
Molecular Weight368.91 g/mol
Exact Mass368.19
IUPAC Name(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCC(NC)CC2)cc1OCC
InChIInChI=1S/C19H29ClN2O3/c1-4-6-11-25-18-16(20)12-14(13-17(18)24-5-2)19(23)22-9-7-15(21-3)8-10-22/h12-13,15,21H,4-11H2,1-3H3
InChIKeyNQHZUAOYVQAINZ-UHFFFAOYSA-N
XLogP3.74
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 53.74
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

(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560795
(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
CID 112759341
[4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119518487
[(3R)-3-aminopyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone;hydrochloride
CID 119410946
[3-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119484913
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645244
azetidin-1-yl-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone
CID 78805812
(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone
CID 60558490
(4-butoxy-3-chloro-5-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650048
(4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 119578140
1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251784
(3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 60559152

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone?
The IUPAC name of (4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone (CID 119561521) is (4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone.
What is the SMILES notation for (4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone?
The canonical SMILES for (4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone is CCCCOc1c(Cl)cc(C(=O)N2CCC(NC)CC2)cc1OCC.
What is the InChIKey of (4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone?
The InChIKey is NQHZUAOYVQAINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O3/c1-4-6-11-25-18-16(20)12-14(13-17(18)24-5-2)19(23)22-9-7-15(21-3)8-10-22/h12-13,15,21H,4-11H2,1-3H3.
What are the key properties of (4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone?
(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone has a molecular weight of 368.91 g/mol, XLogP of 3.74, 8 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)-[4-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 119561521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).