2-(dimethylamino)-N-[3-[[(4-ethoxy-3-fluorophenyl)methylcarbamoylamino]methyl]phenyl]acetamide

C21H27FN4O3 — CID 86895610

IUPAC2-(dimethylamino)-N-[3-[[(4-ethoxy-3-fluorophenyl)methylcarbamoylamino]methyl]phenyl]acetamide
SMILESCCOc1ccc(CNC(=O)NCc2cccc(NC(=O)CN(C)C)c2)cc1F
InChIInChI=1S/C21H27FN4O3/c1-4-29-19-9-8-16(11-18(19)22)13-24-21(28)23-12-15-6-5-7-17(10-15)25-20(27)14-26(2)3/h5-11H,4,12-14H2,1-3H3,(H,25,27)(H2,23,24,28)
InChIKeyVDAXNFNCTKNZDB-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.72
Rot. Bonds9

About 2-(dimethylamino)-N-[3-[[(4-ethoxy-3-fluorophenyl)methylcarbamoylamino]methyl]phenyl]acetamide

2-(dimethylamino)-N-[3-[[(4-ethoxy-3-fluorophenyl)methylcarbamoylamino]methyl]phenyl]acetamide (PubChem CID 86895610) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-[[(4-ethoxy-3-fluorophenyl)methylcarbamoylamino]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-[[(4-ethoxy-3-fluorophenyl)methylcarbamoylamino]methyl]phenyl]acetamide
PubChem CID86895610
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Name2-(dimethylamino)-N-[3-[[(4-ethoxy-3-fluorophenyl)methylcarbamoylamino]methyl]phenyl]acetamide
SMILESCCOc1ccc(CNC(=O)NCc2cccc(NC(=O)CN(C)C)c2)cc1F
InChIInChI=1S/C21H27FN4O3/c1-4-29-19-9-8-16(11-18(19)22)13-24-21(28)23-12-15-6-5-7-17(10-15)25-20(27)14-26(2)3/h5-11H,4,12-14H2,1-3H3,(H,25,27)(H2,23,24,28)
InChIKeyVDAXNFNCTKNZDB-UHFFFAOYSA-N
XLogP2.72
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-ethoxy-3-fluorophenyl)methyl]-3-propylurea
CID 110775057
2-(dimethylamino)-N-[3-[[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111274933
4-(4-chloro-2-methylphenoxy)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]butanamide
CID 55797087
N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide
CID 55797062
2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111231734
4-[(4-ethoxy-3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 98033360
2-(dimethylamino)-N-[3-[[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111222838
1-[(4-ethoxy-3-fluorophenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111506012
N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2,3-dimethoxybenzamide
CID 55797093
2-(dimethylamino)-N-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111249856
2-(dimethylamino)-N-[3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111231735
1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 56781467

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-[[(4-ethoxy-3-fluorophenyl)methylcarbamoylamino]methyl]phenyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[3-[[(4-ethoxy-3-fluorophenyl)methylcarbamoylamino]methyl]phenyl]acetamide (CID 86895610) is 2-(dimethylamino)-N-[3-[[(4-ethoxy-3-fluorophenyl)methylcarbamoylamino]methyl]phenyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[3-[[(4-ethoxy-3-fluorophenyl)methylcarbamoylamino]methyl]phenyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[3-[[(4-ethoxy-3-fluorophenyl)methylcarbamoylamino]methyl]phenyl]acetamide is CCOc1ccc(CNC(=O)NCc2cccc(NC(=O)CN(C)C)c2)cc1F.
What is the InChIKey of 2-(dimethylamino)-N-[3-[[(4-ethoxy-3-fluorophenyl)methylcarbamoylamino]methyl]phenyl]acetamide?
The InChIKey is VDAXNFNCTKNZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-4-29-19-9-8-16(11-18(19)22)13-24-21(28)23-12-15-6-5-7-17(10-15)25-20(27)14-26(2)3/h5-11H,4,12-14H2,1-3H3,(H,25,27)(H2,23,24,28).
What are the key properties of 2-(dimethylamino)-N-[3-[[(4-ethoxy-3-fluorophenyl)methylcarbamoylamino]methyl]phenyl]acetamide?
2-(dimethylamino)-N-[3-[[(4-ethoxy-3-fluorophenyl)methylcarbamoylamino]methyl]phenyl]acetamide has a molecular weight of 402.47 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-[[(4-ethoxy-3-fluorophenyl)methylcarbamoylamino]methyl]phenyl]acetamide is sourced from PubChem (CID 86895610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).