N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-phenylphenyl)carbamimidoyl]-4-nitrobenzamide

C25H22N6O3 — CID 90854650

IUPACN-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-phenylphenyl)carbamimidoyl]-4-nitrobenzamide
SMILESO=C(N/C(=N\CCc1cnc[nH]1)Nc1cccc(-c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H22N6O3/c32-24(19-9-11-23(12-10-19)31(33)34)30-25(27-14-13-22-16-26-17-28-22)29-21-8-4-7-20(15-21)18-5-2-1-3-6-18/h1-12,15-17H,13-14H2,(H,26,28)(H2,27,29,30,32)
InChIKeySTSQROUMKOROMH-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.43
Rot. Bonds7

About N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-phenylphenyl)carbamimidoyl]-4-nitrobenzamide

N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-phenylphenyl)carbamimidoyl]-4-nitrobenzamide (PubChem CID 90854650) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-phenylphenyl)carbamimidoyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-phenylphenyl)carbamimidoyl]-4-nitrobenzamide
PubChem CID90854650
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC NameN-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-phenylphenyl)carbamimidoyl]-4-nitrobenzamide
SMILESO=C(N/C(=N\CCc1cnc[nH]1)Nc1cccc(-c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H22N6O3/c32-24(19-9-11-23(12-10-19)31(33)34)30-25(27-14-13-22-16-26-17-28-22)29-21-8-4-7-20(15-21)18-5-2-1-3-6-18/h1-12,15-17H,13-14H2,(H,26,28)(H2,27,29,30,32)
InChIKeySTSQROUMKOROMH-UHFFFAOYSA-N
XLogP4.43
TPSA125.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(4-phenylphenyl)carbamimidoyl]-4-nitrobenzamide
CID 90890998
3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide
CID 91310412
N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(2-phenylphenyl)carbamimidoyl]-3-methylbenzamide
CID 90934781
N-[3-(4-nitrophenyl)phenyl]benzamide
CID 170346171
3-chloro-N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-[4-(4-methoxyphenyl)phenyl]carbamimidoyl]benzamide
CID 25227130
N-[3-(3-nitrophenyl)phenyl]pyridine-4-carboxamide
CID 110444896
4-nitro-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 59458005
N-(1H-imidazol-5-ylmethyl)-4-nitroaniline
CID 62761933
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322
3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45018627
N-benzyl-3-[(4-nitrobenzoyl)amino]benzamide
CID 28638777
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456

Frequently Asked Questions

What is the IUPAC name of N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-phenylphenyl)carbamimidoyl]-4-nitrobenzamide?
The IUPAC name of N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-phenylphenyl)carbamimidoyl]-4-nitrobenzamide (CID 90854650) is N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-phenylphenyl)carbamimidoyl]-4-nitrobenzamide.
What is the SMILES notation for N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-phenylphenyl)carbamimidoyl]-4-nitrobenzamide?
The canonical SMILES for N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-phenylphenyl)carbamimidoyl]-4-nitrobenzamide is O=C(N/C(=N\CCc1cnc[nH]1)Nc1cccc(-c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-phenylphenyl)carbamimidoyl]-4-nitrobenzamide?
The InChIKey is STSQROUMKOROMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c32-24(19-9-11-23(12-10-19)31(33)34)30-25(27-14-13-22-16-26-17-28-22)29-21-8-4-7-20(15-21)18-5-2-1-3-6-18/h1-12,15-17H,13-14H2,(H,26,28)(H2,27,29,30,32).
What are the key properties of N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-phenylphenyl)carbamimidoyl]-4-nitrobenzamide?
N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-phenylphenyl)carbamimidoyl]-4-nitrobenzamide has a molecular weight of 454.49 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(3-phenylphenyl)carbamimidoyl]-4-nitrobenzamide is sourced from PubChem (CID 90854650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).