3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide

C22H24FN5O — CID 25149607

IUPAC3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide
SMILESN/C(=N\CCCc1cnc[nH]1)NC(=O)CC(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C22H24FN5O/c23-18-10-8-17(9-11-18)20(16-5-2-1-3-6-16)13-21(29)28-22(24)26-12-4-7-19-14-25-15-27-19/h1-3,5-6,8-11,14-15,20H,4,7,12-13H2,(H,25,27)(H3,24,26,28,29)
InChIKeyDXMSZROEMTUWSL-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.13
Rot. Bonds8

About 3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide

3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide (PubChem CID 25149607) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide
PubChem CID25149607
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Name3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide
SMILESN/C(=N\CCCc1cnc[nH]1)NC(=O)CC(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C22H24FN5O/c23-18-10-8-17(9-11-18)20(16-5-2-1-3-6-16)13-21(29)28-22(24)26-12-4-7-19-14-25-15-27-19/h1-3,5-6,8-11,14-15,20H,4,7,12-13H2,(H,25,27)(H3,24,26,28,29)
InChIKeyDXMSZROEMTUWSL-UHFFFAOYSA-N
XLogP3.13
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.13
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 3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide (CID 25149607) is 3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide is N/C(=N\CCCc1cnc[nH]1)NC(=O)CC(c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide?
The InChIKey is DXMSZROEMTUWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O/c23-18-10-8-17(9-11-18)20(16-5-2-1-3-6-16)13-21(29)28-22(24)26-12-4-7-19-14-25-15-27-19/h1-3,5-6,8-11,14-15,20H,4,7,12-13H2,(H,25,27)(H3,24,26,28,29).
What are the key properties of 3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide?
3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide has a molecular weight of 393.47 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide is sourced from PubChem (CID 25149607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).