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

C19H21F2N7O — CID 25149704

IUPAC3-(3,4-difluorophenyl)-3-(1H-imidazol-2-yl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide
SMILESN/C(=N\CCCc1cnc[nH]1)NC(=O)CC(c1ccc(F)c(F)c1)c1ncc[nH]1
InChIInChI=1S/C19H21F2N7O/c20-15-4-3-12(8-16(15)21)14(18-24-6-7-25-18)9-17(29)28-19(22)26-5-1-2-13-10-23-11-27-13/h3-4,6-8,10-11,14H,1-2,5,9H2,(H,23,27)(H,24,25)(H3,22,26,28,29)
InChIKeyDGJMWXIXZSWRLP-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.00
Rot. Bonds8

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

3-(3,4-difluorophenyl)-3-(1H-imidazol-2-yl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide (PubChem CID 25149704) has the molecular formula C19H21F2N7O and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-3-(1H-imidazol-2-yl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-3-(1H-imidazol-2-yl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide
PubChem CID25149704
Molecular FormulaC19H21F2N7O
Molecular Weight401.42 g/mol
Exact Mass401.18
IUPAC Name3-(3,4-difluorophenyl)-3-(1H-imidazol-2-yl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide
SMILESN/C(=N\CCCc1cnc[nH]1)NC(=O)CC(c1ccc(F)c(F)c1)c1ncc[nH]1
InChIInChI=1S/C19H21F2N7O/c20-15-4-3-12(8-16(15)21)14(18-24-6-7-25-18)9-17(29)28-19(22)26-5-1-2-13-10-23-11-27-13/h3-4,6-8,10-11,14H,1-2,5,9H2,(H,23,27)(H,24,25)(H3,22,26,28,29)
InChIKeyDGJMWXIXZSWRLP-UHFFFAOYSA-N
XLogP2.00
TPSA124.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.00
H-Bond Donors ≤ 54
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-(3,4-difluorophenyl)-3-(1H-imidazol-2-yl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide?
The IUPAC name of 3-(3,4-difluorophenyl)-3-(1H-imidazol-2-yl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide (CID 25149704) is 3-(3,4-difluorophenyl)-3-(1H-imidazol-2-yl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)-3-(1H-imidazol-2-yl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide?
The canonical SMILES for 3-(3,4-difluorophenyl)-3-(1H-imidazol-2-yl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide is N/C(=N\CCCc1cnc[nH]1)NC(=O)CC(c1ccc(F)c(F)c1)c1ncc[nH]1.
What is the InChIKey of 3-(3,4-difluorophenyl)-3-(1H-imidazol-2-yl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide?
The InChIKey is DGJMWXIXZSWRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N7O/c20-15-4-3-12(8-16(15)21)14(18-24-6-7-25-18)9-17(29)28-19(22)26-5-1-2-13-10-23-11-27-13/h3-4,6-8,10-11,14H,1-2,5,9H2,(H,23,27)(H,24,25)(H3,22,26,28,29).
What are the key properties of 3-(3,4-difluorophenyl)-3-(1H-imidazol-2-yl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide?
3-(3,4-difluorophenyl)-3-(1H-imidazol-2-yl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide has a molecular weight of 401.42 g/mol, XLogP of 2.00, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-3-(1H-imidazol-2-yl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide is sourced from PubChem (CID 25149704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).