N,N-diethyl-3-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzamide

C22H28FN3O3 — CID 8681454

IUPACN,N-diethyl-3-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)CN(C)Cc2ccc(OC)c(F)c2)c1
InChIInChI=1S/C22H28FN3O3/c1-5-26(6-2)22(28)17-8-7-9-18(13-17)24-21(27)15-25(3)14-16-10-11-20(29-4)19(23)12-16/h7-13H,5-6,14-15H2,1-4H3,(H,24,27)
InChIKeyRKQWXNMTSNWWEN-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.39
Rot. Bonds9

About N,N-diethyl-3-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzamide

N,N-diethyl-3-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzamide (PubChem CID 8681454) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is N,N-diethyl-3-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzamide
PubChem CID8681454
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC NameN,N-diethyl-3-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=O)CN(C)Cc2ccc(OC)c(F)c2)c1
InChIInChI=1S/C22H28FN3O3/c1-5-26(6-2)22(28)17-8-7-9-18(13-17)24-21(27)15-25(3)14-16-10-11-20(29-4)19(23)12-16/h7-13H,5-6,14-15H2,1-4H3,(H,24,27)
InChIKeyRKQWXNMTSNWWEN-UHFFFAOYSA-N
XLogP3.39
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(4-hydroxyphenyl)acetamide
CID 18124502
N-(3,4-dichlorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 9432773
N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(propylsulfonylamino)benzamide
CID 25331324
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(4-methylsulfanylphenyl)acetamide
CID 18127200
3-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]acetyl]amino]-N-ethylbenzamide
CID 8694848
N-(4-bromo-3-methylphenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 9431404
2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-N-(3-ethylphenyl)acetamide
CID 18191552
propan-2-yl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9432650
3-[[2-[(4-ethylphenyl)methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide
CID 33437863
N-(5-chloro-2-fluorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 9432683
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2698870
N-(4-chloro-3-nitrophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 39778498

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzamide?
The IUPAC name of N,N-diethyl-3-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzamide (CID 8681454) is N,N-diethyl-3-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzamide.
What is the SMILES notation for N,N-diethyl-3-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzamide?
The canonical SMILES for N,N-diethyl-3-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzamide is CCN(CC)C(=O)c1cccc(NC(=O)CN(C)Cc2ccc(OC)c(F)c2)c1.
What is the InChIKey of N,N-diethyl-3-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzamide?
The InChIKey is RKQWXNMTSNWWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-5-26(6-2)22(28)17-8-7-9-18(13-17)24-21(27)15-25(3)14-16-10-11-20(29-4)19(23)12-16/h7-13H,5-6,14-15H2,1-4H3,(H,24,27).
What are the key properties of N,N-diethyl-3-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzamide?
N,N-diethyl-3-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzamide has a molecular weight of 401.48 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzamide is sourced from PubChem (CID 8681454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).