N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-ethoxyphenyl)ethanamine

C32H37N3O3 — CID 69325685

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-ethoxyphenyl)ethanamine
SMILESCCCCn1c(CN(CCc2ccccc2OCC)Cc2ccc3c(c2)OCO3)cnc1-c1ccccc1
InChIInChI=1S/C32H37N3O3/c1-3-5-18-35-28(21-33-32(35)27-12-7-6-8-13-27)23-34(19-17-26-11-9-10-14-29(26)36-4-2)22-25-15-16-30-31(20-25)38-24-37-30/h6-16,20-21H,3-5,17-19,22-24H2,1-2H3
InChIKeyNFSDJZXBQOJHJL-UHFFFAOYSA-N
MW511.67 g/mol
LogP6.72
Rot. Bonds13

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-ethoxyphenyl)ethanamine

N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-ethoxyphenyl)ethanamine (PubChem CID 69325685) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-ethoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-ethoxyphenyl)ethanamine
PubChem CID69325685
Molecular FormulaC32H37N3O3
Molecular Weight511.67 g/mol
Exact Mass511.28
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-ethoxyphenyl)ethanamine
SMILESCCCCn1c(CN(CCc2ccccc2OCC)Cc2ccc3c(c2)OCO3)cnc1-c1ccccc1
InChIInChI=1S/C32H37N3O3/c1-3-5-18-35-28(21-33-32(35)27-12-7-6-8-13-27)23-34(19-17-26-11-9-10-14-29(26)36-4-2)22-25-15-16-30-31(20-25)38-24-37-30/h6-16,20-21H,3-5,17-19,22-24H2,1-2H3
InChIKeyNFSDJZXBQOJHJL-UHFFFAOYSA-N
XLogP6.72
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-fluorophenyl)ethanamine
CID 69327062
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-naphthalen-2-ylethanamine
CID 69326417
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]pentan-1-amine
CID 69356350
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-(4-iodophenyl)ethanamine
CID 90787084
N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(3,4-dimethylphenyl)methyl]-2-phenylethanamine
CID 69325911
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-cyclopentyl-2-phenylethanamine
CID 10052884
N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(4-methylphenyl)methyl]-2-phenylethanamine
CID 69325628
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-2-ethylbutan-1-amine
CID 69327239
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenyl-N-[(2-phenyl-3-propylimidazol-4-yl)methyl]methanamine
CID 10161292
1-(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine
CID 69326240
1-(1,3-benzodioxol-5-yl)-N-[[2,5-bis(2,2,2-trifluoroethoxy)phenyl]methyl]-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]methanamine
CID 87784664
N-benzyl-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-phenylmethanamine
CID 69301657

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-ethoxyphenyl)ethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-ethoxyphenyl)ethanamine (CID 69325685) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-ethoxyphenyl)ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-ethoxyphenyl)ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-ethoxyphenyl)ethanamine is CCCCn1c(CN(CCc2ccccc2OCC)Cc2ccc3c(c2)OCO3)cnc1-c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-ethoxyphenyl)ethanamine?
The InChIKey is NFSDJZXBQOJHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-3-5-18-35-28(21-33-32(35)27-12-7-6-8-13-27)23-34(19-17-26-11-9-10-14-29(26)36-4-2)22-25-15-16-30-31(20-25)38-24-37-30/h6-16,20-21H,3-5,17-19,22-24H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-ethoxyphenyl)ethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-ethoxyphenyl)ethanamine has a molecular weight of 511.67 g/mol, XLogP of 6.72, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-ethoxyphenyl)ethanamine is sourced from PubChem (CID 69325685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).