N-[(3,5-dimethoxyphenyl)methyl]-5-ethenyl-3-(4-fluoro-2-methylphenyl)-N-methyl-2-(methylamino)benzamide

C27H29FN2O3 — CID 146370996

IUPACN-[(3,5-dimethoxyphenyl)methyl]-5-ethenyl-3-(4-fluoro-2-methylphenyl)-N-methyl-2-(methylamino)benzamide
SMILESC=Cc1cc(C(=O)N(C)Cc2cc(OC)cc(OC)c2)c(NC)c(-c2ccc(F)cc2C)c1
InChIInChI=1S/C27H29FN2O3/c1-7-18-13-24(23-9-8-20(28)10-17(23)2)26(29-3)25(14-18)27(31)30(4)16-19-11-21(32-5)15-22(12-19)33-6/h7-15,29H,1,16H2,2-6H3
InChIKeyGTAGCMKOWCMZOZ-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.78
Rot. Bonds8

About N-[(3,5-dimethoxyphenyl)methyl]-5-ethenyl-3-(4-fluoro-2-methylphenyl)-N-methyl-2-(methylamino)benzamide

N-[(3,5-dimethoxyphenyl)methyl]-5-ethenyl-3-(4-fluoro-2-methylphenyl)-N-methyl-2-(methylamino)benzamide (PubChem CID 146370996) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-5-ethenyl-3-(4-fluoro-2-methylphenyl)-N-methyl-2-(methylamino)benzamide.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methyl]-5-ethenyl-3-(4-fluoro-2-methylphenyl)-N-methyl-2-(methylamino)benzamide
PubChem CID146370996
Molecular FormulaC27H29FN2O3
Molecular Weight448.54 g/mol
Exact Mass448.22
IUPAC NameN-[(3,5-dimethoxyphenyl)methyl]-5-ethenyl-3-(4-fluoro-2-methylphenyl)-N-methyl-2-(methylamino)benzamide
SMILESC=Cc1cc(C(=O)N(C)Cc2cc(OC)cc(OC)c2)c(NC)c(-c2ccc(F)cc2C)c1
InChIInChI=1S/C27H29FN2O3/c1-7-18-13-24(23-9-8-20(28)10-17(23)2)26(29-3)25(14-18)27(31)30(4)16-19-11-21(32-5)15-22(12-19)33-6/h7-15,29H,1,16H2,2-6H3
InChIKeyGTAGCMKOWCMZOZ-UHFFFAOYSA-N
XLogP5.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dimethoxyphenyl)methyl-(4-fluoro-2-methylbenzoyl)amino]acetic acid
CID 120518096
2,5-difluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 86978699
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylbenzamide;1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine
CID 172846693
2-bromo-5-fluoro-N-[(3-methoxyphenyl)methyl]-N-methylbenzamide
CID 60667390
2-acetamido-5-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-3-(4-fluoro-2-methylphenyl)benzamide
CID 146370934
4-fluoro-N-[(3-fluorophenyl)methyl]-N,2-dimethylbenzamide
CID 115745141
2-(4-fluoro-2-methylphenyl)-5-methoxybenzoic acid
CID 54912716
4-fluoro-N,2-dimethyl-N-(pyridin-4-ylmethyl)benzamide
CID 112702339
2-[(3,5-dimethoxyphenyl)methyl-(5-fluoro-2-methoxybenzoyl)amino]acetic acid
CID 120976580
2-(4-fluorobenzoyl)-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 55555108
N-[(3,5-dimethoxyphenyl)methyl]-N-methyl-4-(2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 54364079
4-fluoro-2-(4-methoxy-2-methylphenyl)benzoic acid
CID 53211212

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-5-ethenyl-3-(4-fluoro-2-methylphenyl)-N-methyl-2-(methylamino)benzamide?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-5-ethenyl-3-(4-fluoro-2-methylphenyl)-N-methyl-2-(methylamino)benzamide (CID 146370996) is N-[(3,5-dimethoxyphenyl)methyl]-5-ethenyl-3-(4-fluoro-2-methylphenyl)-N-methyl-2-(methylamino)benzamide.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-5-ethenyl-3-(4-fluoro-2-methylphenyl)-N-methyl-2-(methylamino)benzamide?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-5-ethenyl-3-(4-fluoro-2-methylphenyl)-N-methyl-2-(methylamino)benzamide is C=Cc1cc(C(=O)N(C)Cc2cc(OC)cc(OC)c2)c(NC)c(-c2ccc(F)cc2C)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]-5-ethenyl-3-(4-fluoro-2-methylphenyl)-N-methyl-2-(methylamino)benzamide?
The InChIKey is GTAGCMKOWCMZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O3/c1-7-18-13-24(23-9-8-20(28)10-17(23)2)26(29-3)25(14-18)27(31)30(4)16-19-11-21(32-5)15-22(12-19)33-6/h7-15,29H,1,16H2,2-6H3.
What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-5-ethenyl-3-(4-fluoro-2-methylphenyl)-N-methyl-2-(methylamino)benzamide?
N-[(3,5-dimethoxyphenyl)methyl]-5-ethenyl-3-(4-fluoro-2-methylphenyl)-N-methyl-2-(methylamino)benzamide has a molecular weight of 448.54 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methyl]-5-ethenyl-3-(4-fluoro-2-methylphenyl)-N-methyl-2-(methylamino)benzamide is sourced from PubChem (CID 146370996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).