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

C33H37ClN4O3 — CID 18438438

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

N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanamine (PubChem CID 18438438) has the molecular formula C33H37ClN4O3 and a molecular weight of 573.14 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-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)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-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanamine
• PubChem CID: 18438438
• Molecular Formula: C33H37ClN4O3
• Molecular Weight: 573.14 g/mol
• Exact Mass: 572.26
• IUPAC Name: N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanamine
• SMILES: CCCCn1c(-c2ccccc2)nc(Cl)c1CN(Cc1ccc2c(c1)OCCO2)Cc1ccc2c(c1)N(C)CCO2
• InChI: InChI=1S/C33H37ClN4O3/c1-3-4-14-38-28(32(34)35-33(38)26-8-6-5-7-9-26)23-37(22-25-11-13-30-31(20-25)41-18-17-40-30)21-24-10-12-29-27(19-24)36(2)15-16-39-29/h5-13,19-20H,3-4,14-18,21-23H2,1-2H3
• InChIKey: MMDUZQGTPMUBNJ-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 51.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.14
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)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-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanamine (CID 18438438) is N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)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-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)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-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanamine is CCCCn1c(-c2ccccc2)nc(Cl)c1CN(Cc1ccc2c(c1)OCCO2)Cc1ccc2c(c1)N(C)CCO2.

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-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanamine?

The InChIKey is MMDUZQGTPMUBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN4O3/c1-3-4-14-38-28(32(34)35-33(38)26-8-6-5-7-9-26)23-37(22-25-11-13-30-31(20-25)41-18-17-40-30)21-24-10-12-29-27(19-24)36(2)15-16-39-29/h5-13,19-20H,3-4,14-18,21-23H2,1-2H3.

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-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanamine?

N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanamine has a molecular weight of 573.14 g/mol, XLogP of 6.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanamine is sourced from PubChem (CID 18438438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).