N-[3-[3-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]propyl-methylamino]propyl]-2,2-diphenylacetamide

C28H33N7O — CID 54130556

IUPACN-[3-[3-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]propyl-methylamino]propyl]-2,2-diphenylacetamide
SMILESCN(CCCNC(=O)C(c1ccccc1)c1ccccc1)CCCN(C#N)/C(N)=N/c1ccncc1
InChIInChI=1S/C28H33N7O/c1-34(20-9-21-35(22-29)28(30)33-25-14-17-31-18-15-25)19-8-16-32-27(36)26(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-7,10-15,17-18,26H,8-9,16,19-21H2,1H3,(H,32,36)(H2,30,31,33)
InChIKeyNUAWZPGKVCDCGL-UHFFFAOYSA-N
MW483.62 g/mol
LogP3.47
Rot. Bonds12

About N-[3-[3-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]propyl-methylamino]propyl]-2,2-diphenylacetamide

N-[3-[3-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]propyl-methylamino]propyl]-2,2-diphenylacetamide (PubChem CID 54130556) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is N-[3-[3-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]propyl-methylamino]propyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[3-[3-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]propyl-methylamino]propyl]-2,2-diphenylacetamide
PubChem CID54130556
Molecular FormulaC28H33N7O
Molecular Weight483.62 g/mol
Exact Mass483.27
IUPAC NameN-[3-[3-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]propyl-methylamino]propyl]-2,2-diphenylacetamide
SMILESCN(CCCNC(=O)C(c1ccccc1)c1ccccc1)CCCN(C#N)/C(N)=N/c1ccncc1
InChIInChI=1S/C28H33N7O/c1-34(20-9-21-35(22-29)28(30)33-25-14-17-31-18-15-25)19-8-16-32-27(36)26(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-7,10-15,17-18,26H,8-9,16,19-21H2,1H3,(H,32,36)(H2,30,31,33)
InChIKeyNUAWZPGKVCDCGL-UHFFFAOYSA-N
XLogP3.47
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]propyl-methylamino]propyl]-2,2-diphenylacetamide?
The IUPAC name of N-[3-[3-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]propyl-methylamino]propyl]-2,2-diphenylacetamide (CID 54130556) is N-[3-[3-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]propyl-methylamino]propyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[3-[3-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]propyl-methylamino]propyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[3-[3-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]propyl-methylamino]propyl]-2,2-diphenylacetamide is CN(CCCNC(=O)C(c1ccccc1)c1ccccc1)CCCN(C#N)/C(N)=N/c1ccncc1.
What is the InChIKey of N-[3-[3-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]propyl-methylamino]propyl]-2,2-diphenylacetamide?
The InChIKey is NUAWZPGKVCDCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O/c1-34(20-9-21-35(22-29)28(30)33-25-14-17-31-18-15-25)19-8-16-32-27(36)26(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-7,10-15,17-18,26H,8-9,16,19-21H2,1H3,(H,32,36)(H2,30,31,33).
What are the key properties of N-[3-[3-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]propyl-methylamino]propyl]-2,2-diphenylacetamide?
N-[3-[3-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]propyl-methylamino]propyl]-2,2-diphenylacetamide has a molecular weight of 483.62 g/mol, XLogP of 3.47, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[cyano-(N'-pyridin-4-ylcarbamimidoyl)amino]propyl-methylamino]propyl]-2,2-diphenylacetamide is sourced from PubChem (CID 54130556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).