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

C35H41N3O2 — CID 10052884

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-cyclopentyl-2-phenylethanamine
SMILESCCCCn1c(CN(Cc2ccc3c(c2)OCO3)CC(c2ccccc2)C2CCCC2)cnc1-c1ccccc1
InChIInChI=1S/C35H41N3O2/c1-2-3-20-38-31(22-36-35(38)30-16-8-5-9-17-30)24-37(23-27-18-19-33-34(21-27)40-26-39-33)25-32(29-14-10-11-15-29)28-12-6-4-7-13-28/h4-9,12-13,16-19,21-22,29,32H,2-3,10-11,14-15,20,23-26H2,1H3
InChIKeyVJIQVXJAFQMSCF-UHFFFAOYSA-N
MW535.73 g/mol
LogP8.06
Rot. Bonds12

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-cyclopentyl-2-phenylethanamine (PubChem CID 10052884) has the molecular formula C35H41N3O2 and a molecular weight of 535.73 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-cyclopentyl-2-phenylethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-cyclopentyl-2-phenylethanamine
PubChem CID10052884
Molecular FormulaC35H41N3O2
Molecular Weight535.73 g/mol
Exact Mass535.32
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-cyclopentyl-2-phenylethanamine
SMILESCCCCn1c(CN(Cc2ccc3c(c2)OCO3)CC(c2ccccc2)C2CCCC2)cnc1-c1ccccc1
InChIInChI=1S/C35H41N3O2/c1-2-3-20-38-31(22-36-35(38)30-16-8-5-9-17-30)24-37(23-27-18-19-33-34(21-27)40-26-39-33)25-32(29-14-10-11-15-29)28-12-6-4-7-13-28/h4-9,12-13,16-19,21-22,29,32H,2-3,10-11,14-15,20,23-26H2,1H3
InChIKeyVJIQVXJAFQMSCF-UHFFFAOYSA-N
XLogP8.06
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-2-ethylbutan-1-amine
CID 69327239
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-phenylimidazol-4-yl)methyl]-2-(2-ethoxyphenyl)ethanamine
CID 69325685
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]pentan-1-amine
CID 69356350
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenyl-N-[(2-phenyl-3-propylimidazol-4-yl)methyl]methanamine
CID 10161292
N-benzyl-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-phenylmethanamine
CID 69301657
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]-2-(4-iodophenyl)ethanamine
CID 90787084
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-(1,3-benzodioxol-5-ylmethyl)-N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine
CID 18437480
N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(3,4-dimethylphenyl)methyl]-2-phenylethanamine
CID 69325911
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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-cyclopentyl-2-phenylethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-cyclopentyl-2-phenylethanamine (CID 10052884) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-cyclopentyl-2-phenylethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-cyclopentyl-2-phenylethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-cyclopentyl-2-phenylethanamine is CCCCn1c(CN(Cc2ccc3c(c2)OCO3)CC(c2ccccc2)C2CCCC2)cnc1-c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-cyclopentyl-2-phenylethanamine?
The InChIKey is VJIQVXJAFQMSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O2/c1-2-3-20-38-31(22-36-35(38)30-16-8-5-9-17-30)24-37(23-27-18-19-33-34(21-27)40-26-39-33)25-32(29-14-10-11-15-29)28-12-6-4-7-13-28/h4-9,12-13,16-19,21-22,29,32H,2-3,10-11,14-15,20,23-26H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-cyclopentyl-2-phenylethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-cyclopentyl-2-phenylethanamine has a molecular weight of 535.73 g/mol, XLogP of 8.06, 12 rotatable bonds, 0 hydrogen bond donors, and 5 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-cyclopentyl-2-phenylethanamine is sourced from PubChem (CID 10052884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).