N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-cyclohexa-2,4-dien-1-yl-4,5-dihydroimidazol-4-yl)methyl]-2-phenylethanamine

C30H37N3O2 — CID 163575620

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-cyclohexa-2,4-dien-1-yl-4,5-dihydroimidazol-4-yl)methyl]-2-phenylethanamine
SMILESCCCCN1C(C2C=CC=CC2)=NCC1CN(CCc1ccccc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C30H37N3O2/c1-2-3-17-33-27(20-31-30(33)26-12-8-5-9-13-26)22-32(18-16-24-10-6-4-7-11-24)21-25-14-15-28-29(19-25)35-23-34-28/h4-12,14-15,19,26-27H,2-3,13,16-18,20-23H2,1H3
InChIKeyGDEZXIJNHSTJFU-UHFFFAOYSA-N
MW471.65 g/mol
LogP5.48
Rot. Bonds11

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-cyclohexa-2,4-dien-1-yl-4,5-dihydroimidazol-4-yl)methyl]-2-phenylethanamine

N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-cyclohexa-2,4-dien-1-yl-4,5-dihydroimidazol-4-yl)methyl]-2-phenylethanamine (PubChem CID 163575620) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-cyclohexa-2,4-dien-1-yl-4,5-dihydroimidazol-4-yl)methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-cyclohexa-2,4-dien-1-yl-4,5-dihydroimidazol-4-yl)methyl]-2-phenylethanamine
PubChem CID163575620
Molecular FormulaC30H37N3O2
Molecular Weight471.65 g/mol
Exact Mass471.29
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-cyclohexa-2,4-dien-1-yl-4,5-dihydroimidazol-4-yl)methyl]-2-phenylethanamine
SMILESCCCCN1C(C2C=CC=CC2)=NCC1CN(CCc1ccccc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C30H37N3O2/c1-2-3-17-33-27(20-31-30(33)26-12-8-5-9-13-26)22-32(18-16-24-10-6-4-7-11-24)21-25-14-15-28-29(19-25)35-23-34-28/h4-12,14-15,19,26-27H,2-3,13,16-18,20-23H2,1H3
InChIKeyGDEZXIJNHSTJFU-UHFFFAOYSA-N
XLogP5.48
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-cyclohexa-2,4-dien-1-yl-4,5-dihydroimidazol-4-yl)methyl]-2-phenylethanamine with MolForge

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Related Compounds

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CID 6436032
Medibazine
CID 30974
Piperazine, 1-(3,4-methylenedioxybenzyl)-4-(3-phenylallyl)-, (E)-
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1-(1,3-Benzodioxol-5-ylmethyl)-4-(4-methylbenzyl)piperazine
CID 792761
1,4-Bis(1,3-benzodioxol-5-ylmethyl)piperazine
CID 96702
Piperazine, 1-isobutyl-4-(3,4-methylenedioxybenzyl)-
CID 3043407
1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine
CID 649639
1-(1,3-Benzodioxol-5-ylmethyl)-4-(1-benzylpiperidin-4-yl)piperazine
CID 1122592
2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazole
CID 3086495
Piperazine, 1-isopentyl-4-(3,4-methylenedioxybenzyl)-
CID 3043409
1-Benzo[1,3]dioxol-5-ylmethyl-4-{[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-p-tolyl-methyl}-piperazine
CID 3209101
5-(3,4-Dimethoxy-phenyl)-2,3-dihydro-imidazo[2,1-a]isoquinoline
CID 10063751

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-cyclohexa-2,4-dien-1-yl-4,5-dihydroimidazol-4-yl)methyl]-2-phenylethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-cyclohexa-2,4-dien-1-yl-4,5-dihydroimidazol-4-yl)methyl]-2-phenylethanamine (CID 163575620) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-cyclohexa-2,4-dien-1-yl-4,5-dihydroimidazol-4-yl)methyl]-2-phenylethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-cyclohexa-2,4-dien-1-yl-4,5-dihydroimidazol-4-yl)methyl]-2-phenylethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-cyclohexa-2,4-dien-1-yl-4,5-dihydroimidazol-4-yl)methyl]-2-phenylethanamine is CCCCN1C(C2C=CC=CC2)=NCC1CN(CCc1ccccc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-cyclohexa-2,4-dien-1-yl-4,5-dihydroimidazol-4-yl)methyl]-2-phenylethanamine?
The InChIKey is GDEZXIJNHSTJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O2/c1-2-3-17-33-27(20-31-30(33)26-12-8-5-9-13-26)22-32(18-16-24-10-6-4-7-11-24)21-25-14-15-28-29(19-25)35-23-34-28/h4-12,14-15,19,26-27H,2-3,13,16-18,20-23H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-cyclohexa-2,4-dien-1-yl-4,5-dihydroimidazol-4-yl)methyl]-2-phenylethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-cyclohexa-2,4-dien-1-yl-4,5-dihydroimidazol-4-yl)methyl]-2-phenylethanamine has a molecular weight of 471.65 g/mol, XLogP of 5.48, 11 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-cyclohexa-2,4-dien-1-yl-4,5-dihydroimidazol-4-yl)methyl]-2-phenylethanamine is sourced from PubChem (CID 163575620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).