5-chloro-N-(4-ethenylphenyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide

C26H25ClN4O2 — CID 59020871

IUPAC5-chloro-N-(4-ethenylphenyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(C=C)cc2)cc1)N(C)CC
InChIInChI=1S/C26H25ClN4O2/c1-4-17-6-13-21(14-7-17)29-26(33)22-16-20(27)12-15-23(22)30-25(32)19-10-8-18(9-11-19)24(28)31(3)5-2/h4,6-16,28H,1,5H2,2-3H3,(H,29,33)(H,30,32)/b28-24-
InChIKeyRNDRGADAZVCWRA-COOPMVRXSA-N
MW460.97 g/mol
LogP5.76
Rot. Bonds7

About 5-chloro-N-(4-ethenylphenyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide

5-chloro-N-(4-ethenylphenyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide (PubChem CID 59020871) has the molecular formula C26H25ClN4O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is 5-chloro-N-(4-ethenylphenyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-chloro-N-(4-ethenylphenyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide
PubChem CID59020871
Molecular FormulaC26H25ClN4O2
Molecular Weight460.97 g/mol
Exact Mass460.17
IUPAC Name5-chloro-N-(4-ethenylphenyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(C=C)cc2)cc1)N(C)CC
InChIInChI=1S/C26H25ClN4O2/c1-4-17-6-13-21(14-7-17)29-26(33)22-16-20(27)12-15-23(22)30-25(32)19-10-8-18(9-11-19)24(28)31(3)5-2/h4,6-16,28H,1,5H2,2-3H3,(H,29,33)(H,30,32)/b28-24-
InChIKeyRNDRGADAZVCWRA-COOPMVRXSA-N
XLogP5.76
TPSA85.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.97
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide
CID 44565603
5-chloro-N-(4-chlorophenyl)-2-(ethylamino)benzamide
CID 63501473
5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide
CID 10140051
N-(5-chloro-2-hydroxyphenyl)-4-ethenylbenzamide
CID 58895575
5-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid
CID 888716
4-[(2-benzamido-5-chlorobenzoyl)amino]benzoic acid
CID 22672074
5-chloro-2-(ethylamino)-N-(4-methylphenyl)benzamide
CID 62165915
2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 59020941
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylbenzamide
CID 18728123
5-chloro-2-(ethylamino)-N-(4-methoxyphenyl)benzamide
CID 62171434
5-chloro-N-(4-cyanophenyl)-2-(ethylamino)benzamide
CID 62166224
N-(4-chlorophenyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728034

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-ethenylphenyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide?
The IUPAC name of 5-chloro-N-(4-ethenylphenyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide (CID 59020871) is 5-chloro-N-(4-ethenylphenyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for 5-chloro-N-(4-ethenylphenyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide?
The canonical SMILES for 5-chloro-N-(4-ethenylphenyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(C=C)cc2)cc1)N(C)CC.
What is the InChIKey of 5-chloro-N-(4-ethenylphenyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide?
The InChIKey is RNDRGADAZVCWRA-COOPMVRXSA-N. The full InChI is InChI=1S/C26H25ClN4O2/c1-4-17-6-13-21(14-7-17)29-26(33)22-16-20(27)12-15-23(22)30-25(32)19-10-8-18(9-11-19)24(28)31(3)5-2/h4,6-16,28H,1,5H2,2-3H3,(H,29,33)(H,30,32)/b28-24-.
What are the key properties of 5-chloro-N-(4-ethenylphenyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide?
5-chloro-N-(4-ethenylphenyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide has a molecular weight of 460.97 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-ethenylphenyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 59020871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).