3,3-diphenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]propanamide

C21H24N6O — CID 90667235

IUPAC3,3-diphenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]propanamide
SMILESN/C(=N\CCCc1ncn[nH]1)NC(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24N6O/c22-21(23-13-7-12-19-24-15-25-27-19)26-20(28)14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,15,18H,7,12-14H2,(H,24,25,27)(H3,22,23,26,28)
InChIKeyLCGNLHLIZIMPIZ-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.39
Rot. Bonds8

About 3,3-diphenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]propanamide

3,3-diphenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]propanamide (PubChem CID 90667235) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 3,3-diphenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]propanamide.

Molecular Properties

Compound Name3,3-diphenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]propanamide
PubChem CID90667235
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name3,3-diphenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]propanamide
SMILESN/C(=N\CCCc1ncn[nH]1)NC(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24N6O/c22-21(23-13-7-12-19-24-15-25-27-19)26-20(28)14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,15,18H,7,12-14H2,(H,24,25,27)(H3,22,23,26,28)
InChIKeyLCGNLHLIZIMPIZ-UHFFFAOYSA-N
XLogP2.39
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3,3-diphenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]propanamide?
The IUPAC name of 3,3-diphenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]propanamide (CID 90667235) is 3,3-diphenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]propanamide.
What is the SMILES notation for 3,3-diphenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]propanamide?
The canonical SMILES for 3,3-diphenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]propanamide is N/C(=N\CCCc1ncn[nH]1)NC(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of 3,3-diphenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]propanamide?
The InChIKey is LCGNLHLIZIMPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c22-21(23-13-7-12-19-24-15-25-27-19)26-20(28)14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,15,18H,7,12-14H2,(H,24,25,27)(H3,22,23,26,28).
What are the key properties of 3,3-diphenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]propanamide?
3,3-diphenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]propanamide has a molecular weight of 376.46 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]propanamide is sourced from PubChem (CID 90667235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).