N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide

C25H23ClN6O — CID 58614829

IUPACN-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide
SMILESN/C(=N\CCCc1cnc[nH]1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1
InChIInChI=1S/C25H23ClN6O/c26-22-11-10-19(14-21(22)23-5-1-2-12-29-23)32-25(33)18-8-6-17(7-9-18)24(27)30-13-3-4-20-15-28-16-31-20/h1-2,5-12,14-16H,3-4,13H2,(H2,27,30)(H,28,31)(H,32,33)
InChIKeyPYPSRSYSEWZGAP-UHFFFAOYSA-N
MW458.95 g/mol
LogP4.72
Rot. Bonds8

About N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide

N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide (PubChem CID 58614829) has the molecular formula C25H23ClN6O and a molecular weight of 458.95 g/mol. Its IUPAC name is N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide
PubChem CID58614829
Molecular FormulaC25H23ClN6O
Molecular Weight458.95 g/mol
Exact Mass458.16
IUPAC NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide
SMILESN/C(=N\CCCc1cnc[nH]1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1
InChIInChI=1S/C25H23ClN6O/c26-22-11-10-19(14-21(22)23-5-1-2-12-29-23)32-25(33)18-8-6-17(7-9-18)24(27)30-13-3-4-20-15-28-16-31-20/h1-2,5-12,14-16H,3-4,13H2,(H2,27,30)(H,28,31)(H,32,33)
InChIKeyPYPSRSYSEWZGAP-UHFFFAOYSA-N
XLogP4.72
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.72
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 N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide?
The IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide (CID 58614829) is N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide.
What is the SMILES notation for N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide?
The canonical SMILES for N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide is N/C(=N\CCCc1cnc[nH]1)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.
What is the InChIKey of N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide?
The InChIKey is PYPSRSYSEWZGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O/c26-22-11-10-19(14-21(22)23-5-1-2-12-29-23)32-25(33)18-8-6-17(7-9-18)24(27)30-13-3-4-20-15-28-16-31-20/h1-2,5-12,14-16H,3-4,13H2,(H2,27,30)(H,28,31)(H,32,33).
What are the key properties of N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide?
N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide has a molecular weight of 458.95 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pyridin-2-ylphenyl)-4-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]benzamide is sourced from PubChem (CID 58614829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).