propan-2-yl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate

C21H25FN2O4 — CID 9432650

IUPACpropan-2-yl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
SMILESCOc1ccc(CN(C)CC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1F
InChIInChI=1S/C21H25FN2O4/c1-14(2)28-21(26)16-6-8-17(9-7-16)23-20(25)13-24(3)12-15-5-10-19(27-4)18(22)11-15/h5-11,14H,12-13H2,1-4H3,(H,23,25)
InChIKeyKYMMXWVDEVPYTB-UHFFFAOYSA-N
MW388.44 g/mol
LogP3.47
Rot. Bonds8

About propan-2-yl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate

propan-2-yl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate (PubChem CID 9432650) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
PubChem CID9432650
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Namepropan-2-yl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
SMILESCOc1ccc(CN(C)CC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1F
InChIInChI=1S/C21H25FN2O4/c1-14(2)28-21(26)16-6-8-17(9-7-16)23-20(25)13-24(3)12-15-5-10-19(27-4)18(22)11-15/h5-11,14H,12-13H2,1-4H3,(H,23,25)
InChIKeyKYMMXWVDEVPYTB-UHFFFAOYSA-N
XLogP3.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(4-hydroxyphenyl)acetamide
CID 18124502
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(4-methylsulfanylphenyl)acetamide
CID 18127200
N-(3,4-dichlorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 9432773
methyl 4-[[2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetyl]amino]benzoate
CID 9349462
N-(4-bromo-3-methylphenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 9431404
ethyl 4-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9100437
ethyl (E)-3-[4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]phenyl]prop-2-enoate
CID 18127201
propan-2-yl 4-[[2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate
CID 9166836
2-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 17426103
N-(5-chloro-2-fluorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 9432683
N,N-diethyl-3-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzamide
CID 8681454
N-[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]-4-methoxybenzamide
CID 18196329

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate (CID 9432650) is propan-2-yl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate is COc1ccc(CN(C)CC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1F.
What is the InChIKey of propan-2-yl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate?
The InChIKey is KYMMXWVDEVPYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-14(2)28-21(26)16-6-8-17(9-7-16)23-20(25)13-24(3)12-15-5-10-19(27-4)18(22)11-15/h5-11,14H,12-13H2,1-4H3,(H,23,25).
What are the key properties of propan-2-yl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate?
propan-2-yl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate has a molecular weight of 388.44 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 9432650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).