1-(3-chloro-4-methoxyphenyl)-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine

C25H24ClN5O — CID 111090791

About 1-(3-chloro-4-methoxyphenyl)-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine

1-(3-chloro-4-methoxyphenyl)-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine (PubChem CID 111090791) has the molecular formula C25H24ClN5O and a molecular weight of 445.95 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methoxyphenyl)-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
• PubChem CID: 111090791
• Molecular Formula: C25H24ClN5O
• Molecular Weight: 445.95 g/mol
• Exact Mass: 445.17
• IUPAC Name: 1-(3-chloro-4-methoxyphenyl)-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
• SMILES: COc1ccc(N/C(N)=N/Cc2ccccc2-c2ccc(Cn3ccnc3)cc2)cc1Cl
• InChI: InChI=1S/C25H24ClN5O/c1-32-24-11-10-21(14-23(24)26)30-25(27)29-15-20-4-2-3-5-22(20)19-8-6-18(7-9-19)16-31-13-12-28-17-31/h2-14,17H,15-16H2,1H3,(H3,27,29,30)
• InChIKey: DDIDQYGUFBGLRO-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 77.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.95
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine?

The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine (CID 111090791) is 1-(3-chloro-4-methoxyphenyl)-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine.

What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine?

The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine is COc1ccc(N/C(N)=N/Cc2ccccc2-c2ccc(Cn3ccnc3)cc2)cc1Cl.

What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine?

The InChIKey is DDIDQYGUFBGLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O/c1-32-24-11-10-21(14-23(24)26)30-25(27)29-15-20-4-2-3-5-22(20)19-8-6-18(7-9-19)16-31-13-12-28-17-31/h2-14,17H,15-16H2,1H3,(H3,27,29,30).

What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine?

1-(3-chloro-4-methoxyphenyl)-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine has a molecular weight of 445.95 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methoxyphenyl)-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111090791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).