1-N,4-N-bis[4-(N-methyl-N'-phenylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide

C36H32N6O2 — CID 135408645

IUPAC1-N,4-N-bis[4-(N-methyl-N'-phenylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide
SMILESCN/C(=N\c1ccccc1)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N/c4ccccc4)NC)cc3)cc2)cc1
InChIInChI=1S/C36H32N6O2/c1-37-33(39-29-9-5-3-6-10-29)25-17-21-31(22-18-25)41-35(43)27-13-15-28(16-14-27)36(44)42-32-23-19-26(20-24-32)34(38-2)40-30-11-7-4-8-12-30/h3-24H,1-2H3,(H,37,39)(H,38,40)(H,41,43)(H,42,44)
InChIKeyCYQJLQDNYFNENI-UHFFFAOYSA-N
MW580.69 g/mol
LogP6.79
Rot. Bonds8

About 1-N,4-N-bis[4-(N-methyl-N'-phenylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide

1-N,4-N-bis[4-(N-methyl-N'-phenylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide (PubChem CID 135408645) has the molecular formula C36H32N6O2 and a molecular weight of 580.69 g/mol. Its IUPAC name is 1-N,4-N-bis[4-(N-methyl-N'-phenylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[4-(N-methyl-N'-phenylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide
PubChem CID135408645
Molecular FormulaC36H32N6O2
Molecular Weight580.69 g/mol
Exact Mass580.26
IUPAC Name1-N,4-N-bis[4-(N-methyl-N'-phenylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide
SMILESCN/C(=N\c1ccccc1)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N/c4ccccc4)NC)cc3)cc2)cc1
InChIInChI=1S/C36H32N6O2/c1-37-33(39-29-9-5-3-6-10-29)25-17-21-31(22-18-25)41-35(43)27-13-15-28(16-14-27)36(44)42-32-23-19-26(20-24-32)34(38-2)40-30-11-7-4-8-12-30/h3-24H,1-2H3,(H,37,39)(H,38,40)(H,41,43)(H,42,44)
InChIKeyCYQJLQDNYFNENI-UHFFFAOYSA-N
XLogP6.79
TPSA106.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 56.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

methyl N-phenyl-4-[4-(phenylcarbamoyl)phenyl]benzenecarboximidate
CID 122577817
ethane;N-phenyl-4-phenyldiazenylbenzamide
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N-phenyl-4-[(E)-3-[4-(phenylcarbamoyl)phenyl]but-2-en-2-yl]benzamide
CID 118602038
1-(C,N-diphenylcarbonimidoyl)-3-phenylurea
CID 135454305
4-acetamido-N-[4-[(4-acetamidophenyl)diazenyl]phenyl]benzamide
CID 130360401
N-[4-[N-hydroxy-C-(N-hydroxy-C-methylcarbonimidoyl)carbonimidoyl]phenyl]benzamide
CID 135505884
N-[4-(N-anilino-C-methylcarbonimidoyl)phenyl]benzamide
CID 3561745
N-(4-anilinophenyl)-4-benzamidobenzamide
CID 52560314
4-[[4-[(4-acetamidobenzoyl)amino]benzoyl]amino]benzoic acid
CID 155141284
N-[4-(ethylamino)phenyl]benzamide
CID 71038629
(4-benzamidophenyl)carbamic acid
CID 18543096
N-(4-acetamidophenyl)-4-phenoxybenzamide
CID 16651566

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-(N-methyl-N'-phenylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[4-(N-methyl-N'-phenylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide (CID 135408645) is 1-N,4-N-bis[4-(N-methyl-N'-phenylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[4-(N-methyl-N'-phenylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[4-(N-methyl-N'-phenylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide is CN/C(=N\c1ccccc1)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N/c4ccccc4)NC)cc3)cc2)cc1.
What is the InChIKey of 1-N,4-N-bis[4-(N-methyl-N'-phenylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide?
The InChIKey is CYQJLQDNYFNENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O2/c1-37-33(39-29-9-5-3-6-10-29)25-17-21-31(22-18-25)41-35(43)27-13-15-28(16-14-27)36(44)42-32-23-19-26(20-24-32)34(38-2)40-30-11-7-4-8-12-30/h3-24H,1-2H3,(H,37,39)(H,38,40)(H,41,43)(H,42,44).
What are the key properties of 1-N,4-N-bis[4-(N-methyl-N'-phenylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[4-(N-methyl-N'-phenylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide has a molecular weight of 580.69 g/mol, XLogP of 6.79, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-(N-methyl-N'-phenylcarbamimidoyl)phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 135408645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).