N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]methanamine

C31H32ClN7O2 — CID 18438436

About N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]methanamine

N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]methanamine (PubChem CID 18438436) has the molecular formula C31H32ClN7O2 and a molecular weight of 570.10 g/mol. Its IUPAC name is N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]methanamine.

Molecular Properties

• Compound Name: N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]methanamine
• PubChem CID: 18438436
• Molecular Formula: C31H32ClN7O2
• Molecular Weight: 570.10 g/mol
• Exact Mass: 569.23
• IUPAC Name: N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]methanamine
• SMILES: CCCCn1c(-c2ccccc2)nc(Cl)c1CN(Cc1ccc(-c2nn[nH]n2)cc1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C31H32ClN7O2/c1-2-3-15-39-26(29(32)33-31(39)25-7-5-4-6-8-25)21-38(20-23-11-14-27-28(18-23)41-17-16-40-27)19-22-9-12-24(13-10-22)30-34-36-37-35-30/h4-14,18H,2-3,15-17,19-21H2,1H3,(H,34,35,36,37)
• InChIKey: GKXDWXBUZIROIE-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 93.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.10
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]methanamine?

The IUPAC name of N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]methanamine (CID 18438436) is N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]methanamine.

What is the SMILES notation for N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]methanamine?

The canonical SMILES for N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]methanamine is CCCCn1c(-c2ccccc2)nc(Cl)c1CN(Cc1ccc(-c2nn[nH]n2)cc1)Cc1ccc2c(c1)OCCO2.

What is the InChIKey of N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]methanamine?

The InChIKey is GKXDWXBUZIROIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN7O2/c1-2-3-15-39-26(29(32)33-31(39)25-7-5-4-6-8-25)21-38(20-23-11-14-27-28(18-23)41-17-16-40-27)19-22-9-12-24(13-10-22)30-34-36-37-35-30/h4-14,18H,2-3,15-17,19-21H2,1H3,(H,34,35,36,37).

What are the key properties of N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]methanamine?

N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]methanamine has a molecular weight of 570.10 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[4-(2H-tetrazol-5-yl)phenyl]methanamine is sourced from PubChem (CID 18438436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).