(4-butoxy-3-chloro-5-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

C19H30Cl2N2O3 — CID 119650048

IUPAC(4-butoxy-3-chloro-5-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCCC2CNC)cc1OCC.Cl
InChIInChI=1S/C19H29ClN2O3.ClH/c1-4-6-10-25-18-16(20)11-14(12-17(18)24-5-2)19(23)22-9-7-8-15(22)13-21-3;/h11-12,15,21H,4-10,13H2,1-3H3;1H
InChIKeyKYEDMQQCXMJEJJ-UHFFFAOYSA-N
MW405.37 g/mol
LogP4.16
Rot. Bonds9

About (4-butoxy-3-chloro-5-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

(4-butoxy-3-chloro-5-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119650048) has the molecular formula C19H30Cl2N2O3 and a molecular weight of 405.37 g/mol. Its IUPAC name is (4-butoxy-3-chloro-5-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-butoxy-3-chloro-5-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119650048
Molecular FormulaC19H30Cl2N2O3
Molecular Weight405.37 g/mol
Exact Mass404.16
IUPAC Name(4-butoxy-3-chloro-5-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCCC2CNC)cc1OCC.Cl
InChIInChI=1S/C19H29ClN2O3.ClH/c1-4-6-10-25-18-16(20)11-14(12-17(18)24-5-2)19(23)22-9-7-8-15(22)13-21-3;/h11-12,15,21H,4-10,13H2,1-3H3;1H
InChIKeyKYEDMQQCXMJEJJ-UHFFFAOYSA-N
XLogP4.16
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 54.16
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-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650399
(4-butoxy-3-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650400
(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561521
2-[2-chloro-6-methoxy-4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide;hydrochloride
CID 119651087
(3-ethoxy-4-propoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650979
(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
CID 112759341
(4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81486913
[(3R)-3-aminopyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone;hydrochloride
CID 119410946
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560795
[4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119518487
azetidin-1-yl-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone
CID 78805812
[3-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119484913

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-3-chloro-5-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of (4-butoxy-3-chloro-5-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (CID 119650048) is (4-butoxy-3-chloro-5-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4-butoxy-3-chloro-5-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (4-butoxy-3-chloro-5-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is CCCCOc1c(Cl)cc(C(=O)N2CCCC2CNC)cc1OCC.Cl.
What is the InChIKey of (4-butoxy-3-chloro-5-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is KYEDMQQCXMJEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O3.ClH/c1-4-6-10-25-18-16(20)11-14(12-17(18)24-5-2)19(23)22-9-7-8-15(22)13-21-3;/h11-12,15,21H,4-10,13H2,1-3H3;1H.
What are the key properties of (4-butoxy-3-chloro-5-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
(4-butoxy-3-chloro-5-ethoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 405.37 g/mol, XLogP of 4.16, 9 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)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119650048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).