2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide

C20H23ClN4O3 — CID 78075223

IUPAC2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide
SMILESCON=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1
InChIInChI=1S/C20H23ClN4O3/c1-12(25-28-4)13-6-5-7-14(10-13)20(2,3)24-19(27)23-15-8-9-17(21)16(11-15)18(22)26/h5-11H,1-4H3,(H2,22,26)(H2,23,24,27)
InChIKeyWXGRHLURVURBAO-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.87
Rot. Bonds6

About 2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide

2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide (PubChem CID 78075223) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide.

Molecular Properties

Compound Name2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide
PubChem CID78075223
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide
SMILESCON=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1
InChIInChI=1S/C20H23ClN4O3/c1-12(25-28-4)13-6-5-7-14(10-13)20(2,3)24-19(27)23-15-8-9-17(21)16(11-15)18(22)26/h5-11H,1-4H3,(H2,22,26)(H2,23,24,27)
InChIKeyWXGRHLURVURBAO-UHFFFAOYSA-N
XLogP3.87
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrosophenyl)urea
CID 87413014
1-[2-(3-acetylphenyl)propan-2-yl]-3-(3-amino-4-chlorophenyl)urea
CID 90063329
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea
CID 46916985
2-[[2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzoyl]amino]ethanesulfinate
CID 146637073
3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 89031587
2-chloro-N,N-di(propan-2-yl)-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 73296950
4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 788063
1-(4-chloro-3-methylphenyl)-3-[2-[3-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]propan-2-yl]urea
CID 118259596
1-[4-chloro-3-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea
CID 144576161
2-[2-chloro-4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]-N-hydroxyacetamide
CID 146637053
1-(3,4-dichlorophenyl)-3-[2-(3-phenylphenyl)propan-2-yl]urea
CID 70850941
1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrophenyl)urea
CID 87412758

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide?
The IUPAC name of 2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide (CID 78075223) is 2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide.
What is the SMILES notation for 2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide?
The canonical SMILES for 2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide is CON=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1.
What is the InChIKey of 2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide?
The InChIKey is WXGRHLURVURBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-12(25-28-4)13-6-5-7-14(10-13)20(2,3)24-19(27)23-15-8-9-17(21)16(11-15)18(22)26/h5-11H,1-4H3,(H2,22,26)(H2,23,24,27).
What are the key properties of 2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide?
2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide has a molecular weight of 402.88 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide is sourced from PubChem (CID 78075223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).