N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenyl-N-[(2-phenyl-3-propylimidazol-4-yl)methyl]methanamine

C29H31N3O2 — CID 10161292

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenyl-N-[(2-phenyl-3-propylimidazol-4-yl)methyl]methanamine
SMILESCCCn1c(CN(Cc2ccccc2)Cc2ccc3c(c2)OCCO3)cnc1-c1ccccc1
InChIInChI=1S/C29H31N3O2/c1-2-15-32-26(19-30-29(32)25-11-7-4-8-12-25)22-31(20-23-9-5-3-6-10-23)21-24-13-14-27-28(18-24)34-17-16-33-27/h3-14,18-19H,2,15-17,20-22H2,1H3
InChIKeyJQWDYTHLMDXNNN-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.93
Rot. Bonds9

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenyl-N-[(2-phenyl-3-propylimidazol-4-yl)methyl]methanamine

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenyl-N-[(2-phenyl-3-propylimidazol-4-yl)methyl]methanamine (PubChem CID 10161292) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenyl-N-[(2-phenyl-3-propylimidazol-4-yl)methyl]methanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenyl-N-[(2-phenyl-3-propylimidazol-4-yl)methyl]methanamine
PubChem CID10161292
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenyl-N-[(2-phenyl-3-propylimidazol-4-yl)methyl]methanamine
SMILESCCCn1c(CN(Cc2ccccc2)Cc2ccc3c(c2)OCCO3)cnc1-c1ccccc1
InChIInChI=1S/C29H31N3O2/c1-2-15-32-26(19-30-29(32)25-11-7-4-8-12-25)22-31(20-23-9-5-3-6-10-23)21-24-13-14-27-28(18-24)34-17-16-33-27/h3-14,18-19H,2,15-17,20-22H2,1H3
InChIKeyJQWDYTHLMDXNNN-UHFFFAOYSA-N
XLogP5.93
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenyl-N-[(2-phenyl-3-propylimidazol-4-yl)methyl]methanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenyl-N-[(2-phenyl-3-propylimidazol-4-yl)methyl]methanamine (CID 10161292) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenyl-N-[(2-phenyl-3-propylimidazol-4-yl)methyl]methanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenyl-N-[(2-phenyl-3-propylimidazol-4-yl)methyl]methanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenyl-N-[(2-phenyl-3-propylimidazol-4-yl)methyl]methanamine is CCCn1c(CN(Cc2ccccc2)Cc2ccc3c(c2)OCCO3)cnc1-c1ccccc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenyl-N-[(2-phenyl-3-propylimidazol-4-yl)methyl]methanamine?
The InChIKey is JQWDYTHLMDXNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-2-15-32-26(19-30-29(32)25-11-7-4-8-12-25)22-31(20-23-9-5-3-6-10-23)21-24-13-14-27-28(18-24)34-17-16-33-27/h3-14,18-19H,2,15-17,20-22H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenyl-N-[(2-phenyl-3-propylimidazol-4-yl)methyl]methanamine?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenyl-N-[(2-phenyl-3-propylimidazol-4-yl)methyl]methanamine has a molecular weight of 453.59 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenyl-N-[(2-phenyl-3-propylimidazol-4-yl)methyl]methanamine is sourced from PubChem (CID 10161292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).