N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3,3-diphenylpropanamide

C22H25N5O — CID 90667230

IUPACN-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3,3-diphenylpropanamide
SMILESN/C(=N\CCCc1ncc[nH]1)NC(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25N5O/c23-22(26-13-7-12-20-24-14-15-25-20)27-21(28)16-19(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,14-15,19H,7,12-13,16H2,(H,24,25)(H3,23,26,27,28)
InChIKeySGXQZQNDONZEJS-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.00
Rot. Bonds8

About N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3,3-diphenylpropanamide

N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3,3-diphenylpropanamide (PubChem CID 90667230) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3,3-diphenylpropanamide.

Molecular Properties

Compound NameN-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3,3-diphenylpropanamide
PubChem CID90667230
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC NameN-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3,3-diphenylpropanamide
SMILESN/C(=N\CCCc1ncc[nH]1)NC(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25N5O/c23-22(26-13-7-12-20-24-14-15-25-20)27-21(28)16-19(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,14-15,19H,7,12-13,16H2,(H,24,25)(H3,23,26,27,28)
InChIKeySGXQZQNDONZEJS-UHFFFAOYSA-N
XLogP3.00
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3,3-diphenylpropanamide?
The IUPAC name of N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3,3-diphenylpropanamide (CID 90667230) is N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3,3-diphenylpropanamide.
What is the SMILES notation for N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3,3-diphenylpropanamide?
The canonical SMILES for N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3,3-diphenylpropanamide is N/C(=N\CCCc1ncc[nH]1)NC(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3,3-diphenylpropanamide?
The InChIKey is SGXQZQNDONZEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c23-22(26-13-7-12-20-24-14-15-25-20)27-21(28)16-19(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,14-15,19H,7,12-13,16H2,(H,24,25)(H3,23,26,27,28).
What are the key properties of N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3,3-diphenylpropanamide?
N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3,3-diphenylpropanamide has a molecular weight of 375.48 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl]-3,3-diphenylpropanamide is sourced from PubChem (CID 90667230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).