N-[2,2-dimethyl-3-[(N'-nitro-N-pyridin-3-ylcarbamimidoyl)amino]propyl]-4-phenylbenzamide

C24H26N6O3 — CID 173218723

IUPACN-[2,2-dimethyl-3-[(N'-nitro-N-pyridin-3-ylcarbamimidoyl)amino]propyl]-4-phenylbenzamide
SMILESCC(C)(CNC(=O)c1ccc(-c2ccccc2)cc1)CNC(=N[N+](=O)[O-])Nc1cccnc1
InChIInChI=1S/C24H26N6O3/c1-24(2,17-27-23(29-30(32)33)28-21-9-6-14-25-15-21)16-26-22(31)20-12-10-19(11-13-20)18-7-4-3-5-8-18/h3-15H,16-17H2,1-2H3,(H,26,31)(H2,27,28,29)
InChIKeyZYVJVNSASSAMPA-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.75
Rot. Bonds8

About N-[2,2-dimethyl-3-[(N'-nitro-N-pyridin-3-ylcarbamimidoyl)amino]propyl]-4-phenylbenzamide

N-[2,2-dimethyl-3-[(N'-nitro-N-pyridin-3-ylcarbamimidoyl)amino]propyl]-4-phenylbenzamide (PubChem CID 173218723) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[2,2-dimethyl-3-[(N'-nitro-N-pyridin-3-ylcarbamimidoyl)amino]propyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[2,2-dimethyl-3-[(N'-nitro-N-pyridin-3-ylcarbamimidoyl)amino]propyl]-4-phenylbenzamide
PubChem CID173218723
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC NameN-[2,2-dimethyl-3-[(N'-nitro-N-pyridin-3-ylcarbamimidoyl)amino]propyl]-4-phenylbenzamide
SMILESCC(C)(CNC(=O)c1ccc(-c2ccccc2)cc1)CNC(=N[N+](=O)[O-])Nc1cccnc1
InChIInChI=1S/C24H26N6O3/c1-24(2,17-27-23(29-30(32)33)28-21-9-6-14-25-15-21)16-26-22(31)20-12-10-19(11-13-20)18-7-4-3-5-8-18/h3-15H,16-17H2,1-2H3,(H,26,31)(H2,27,28,29)
InChIKeyZYVJVNSASSAMPA-UHFFFAOYSA-N
XLogP3.75
TPSA121.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-dimethyl-3-[(N'-nitro-N-pyridin-3-ylcarbamimidoyl)amino]propyl]-4-phenylbenzamide?
The IUPAC name of N-[2,2-dimethyl-3-[(N'-nitro-N-pyridin-3-ylcarbamimidoyl)amino]propyl]-4-phenylbenzamide (CID 173218723) is N-[2,2-dimethyl-3-[(N'-nitro-N-pyridin-3-ylcarbamimidoyl)amino]propyl]-4-phenylbenzamide.
What is the SMILES notation for N-[2,2-dimethyl-3-[(N'-nitro-N-pyridin-3-ylcarbamimidoyl)amino]propyl]-4-phenylbenzamide?
The canonical SMILES for N-[2,2-dimethyl-3-[(N'-nitro-N-pyridin-3-ylcarbamimidoyl)amino]propyl]-4-phenylbenzamide is CC(C)(CNC(=O)c1ccc(-c2ccccc2)cc1)CNC(=N[N+](=O)[O-])Nc1cccnc1.
What is the InChIKey of N-[2,2-dimethyl-3-[(N'-nitro-N-pyridin-3-ylcarbamimidoyl)amino]propyl]-4-phenylbenzamide?
The InChIKey is ZYVJVNSASSAMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-24(2,17-27-23(29-30(32)33)28-21-9-6-14-25-15-21)16-26-22(31)20-12-10-19(11-13-20)18-7-4-3-5-8-18/h3-15H,16-17H2,1-2H3,(H,26,31)(H2,27,28,29).
What are the key properties of N-[2,2-dimethyl-3-[(N'-nitro-N-pyridin-3-ylcarbamimidoyl)amino]propyl]-4-phenylbenzamide?
N-[2,2-dimethyl-3-[(N'-nitro-N-pyridin-3-ylcarbamimidoyl)amino]propyl]-4-phenylbenzamide has a molecular weight of 446.51 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dimethyl-3-[(N'-nitro-N-pyridin-3-ylcarbamimidoyl)amino]propyl]-4-phenylbenzamide is sourced from PubChem (CID 173218723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).