[4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-[2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]methanone

C25H33FN2O3 — CID 70925250

IUPAC[4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-[2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCCCN(CC)CC1CCCN1C(=O)c1ccc(-c2ccc(OC)c(OC)c2)cc1F
InChIInChI=1S/C25H33FN2O3/c1-5-13-27(6-2)17-20-8-7-14-28(20)25(29)21-11-9-18(15-22(21)26)19-10-12-23(30-3)24(16-19)31-4/h9-12,15-16,20H,5-8,13-14,17H2,1-4H3
InChIKeyDJORIHXGGCPMSW-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.85
Rot. Bonds9

About [4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-[2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]methanone

[4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-[2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]methanone (PubChem CID 70925250) has the molecular formula C25H33FN2O3 and a molecular weight of 428.55 g/mol. Its IUPAC name is [4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-[2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-[2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]methanone
PubChem CID70925250
Molecular FormulaC25H33FN2O3
Molecular Weight428.55 g/mol
Exact Mass428.25
IUPAC Name[4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-[2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCCCN(CC)CC1CCCN1C(=O)c1ccc(-c2ccc(OC)c(OC)c2)cc1F
InChIInChI=1S/C25H33FN2O3/c1-5-13-27(6-2)17-20-8-7-14-28(20)25(29)21-11-9-18(15-22(21)26)19-10-12-23(30-3)24(16-19)31-4/h9-12,15-16,20H,5-8,13-14,17H2,1-4H3
InChIKeyDJORIHXGGCPMSW-UHFFFAOYSA-N
XLogP4.85
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-[2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

[(2S)-2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]-[4-(3-phenylphenyl)phenyl]methanone
CID 70925220
(E)-1-[(2S)-2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 58697208
[4-(2,4-dimethoxyphenyl)-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11661550
(2R)-1-[2-fluoro-4-(4-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 96533912
(2-fluoro-4-pyrimidin-5-ylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11617335
methyl 5-[4-[2-[[ethyl(propyl)amino]methyl]pyrrolidine-1-carbonyl]phenoxy]pentanoate
CID 70946551
[2-fluoro-4-(4-methylphenyl)phenyl]-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 166247413
2-[1-(2-fluoro-4-methoxybenzoyl)piperidin-2-yl]acetic acid
CID 103628823
(2-amino-4-methoxyphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 115413192
[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11597275
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 124517231
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-[2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-[2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]methanone (CID 70925250) is [4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-[2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-[2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-[2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]methanone is CCCN(CC)CC1CCCN1C(=O)c1ccc(-c2ccc(OC)c(OC)c2)cc1F.
What is the InChIKey of [4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-[2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is DJORIHXGGCPMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O3/c1-5-13-27(6-2)17-20-8-7-14-28(20)25(29)21-11-9-18(15-22(21)26)19-10-12-23(30-3)24(16-19)31-4/h9-12,15-16,20H,5-8,13-14,17H2,1-4H3.
What are the key properties of [4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-[2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]methanone?
[4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-[2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 428.55 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethoxyphenyl)-2-fluorophenyl]-[2-[[ethyl(propyl)amino]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70925250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).