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

C33H38ClN5O3 — CID 18438442

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

N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]methanamine (PubChem CID 18438442) has the molecular formula C33H38ClN5O3 and a molecular weight of 588.15 g/mol. Its IUPAC name is N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]methanamine.

Molecular Properties

• Compound Name: N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]methanamine
• PubChem CID: 18438442
• Molecular Formula: C33H38ClN5O3
• Molecular Weight: 588.15 g/mol
• Exact Mass: 587.27
• IUPAC Name: N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]methanamine
• SMILES: CCCCn1c(-c2ccccc2)nc(Cl)c1CN(Cc1ccc(N2CCOCC2)nc1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C33H38ClN5O3/c1-2-3-13-39-28(32(34)36-33(39)27-7-5-4-6-8-27)24-37(22-25-9-11-29-30(20-25)42-19-18-41-29)23-26-10-12-31(35-21-26)38-14-16-40-17-15-38/h4-12,20-21H,2-3,13-19,22-24H2,1H3
• InChIKey: SHJDRVBLSHOISI-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 64.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.15
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]methanamine (CID 18438442) is N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]methanamine.

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

The canonical SMILES for N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]methanamine is CCCCn1c(-c2ccccc2)nc(Cl)c1CN(Cc1ccc(N2CCOCC2)nc1)Cc1ccc2c(c1)OCCO2.

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

The InChIKey is SHJDRVBLSHOISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O3/c1-2-3-13-39-28(32(34)36-33(39)27-7-5-4-6-8-27)24-37(22-25-9-11-29-30(20-25)42-19-18-41-29)23-26-10-12-31(35-21-26)38-14-16-40-17-15-38/h4-12,20-21H,2-3,13-19,22-24H2,1H3.

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

N-[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]methanamine has a molecular weight of 588.15 g/mol, XLogP of 6.21, 11 rotatable bonds, 0 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]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]methanamine is sourced from PubChem (CID 18438442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).