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

C22H23F2N5O — CID 25149240

IUPAC3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide
SMILESN/C(=N\CCCc1cnc[nH]1)NC(=O)CC(c1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C22H23F2N5O/c23-19-9-8-16(11-20(19)24)18(15-5-2-1-3-6-15)12-21(30)29-22(25)27-10-4-7-17-13-26-14-28-17/h1-3,5-6,8-9,11,13-14,18H,4,7,10,12H2,(H,26,28)(H3,25,27,29,30)
InChIKeyUEIOTBCPFPELAN-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.27
Rot. Bonds8

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

3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide (PubChem CID 25149240) has the molecular formula C22H23F2N5O and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide
PubChem CID25149240
Molecular FormulaC22H23F2N5O
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide
SMILESN/C(=N\CCCc1cnc[nH]1)NC(=O)CC(c1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C22H23F2N5O/c23-19-9-8-16(11-20(19)24)18(15-5-2-1-3-6-15)12-21(30)29-22(25)27-10-4-7-17-13-26-14-28-17/h1-3,5-6,8-9,11,13-14,18H,4,7,10,12H2,(H,26,28)(H3,25,27,29,30)
InChIKeyUEIOTBCPFPELAN-UHFFFAOYSA-N
XLogP3.27
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.27
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-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide?
The IUPAC name of 3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide (CID 25149240) is 3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide?
The canonical SMILES for 3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide is N/C(=N\CCCc1cnc[nH]1)NC(=O)CC(c1ccccc1)c1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide?
The InChIKey is UEIOTBCPFPELAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O/c23-19-9-8-16(11-20(19)24)18(15-5-2-1-3-6-15)12-21(30)29-22(25)27-10-4-7-17-13-26-14-28-17/h1-3,5-6,8-9,11,13-14,18H,4,7,10,12H2,(H,26,28)(H3,25,27,29,30).
What are the key properties of 3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide?
3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide has a molecular weight of 411.46 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-phenylpropanamide is sourced from PubChem (CID 25149240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).