N'-[(E)-4-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]but-2-en-2-yl]-N-butyl-N-methylbenzenecarboximidamide;ethane

C33H43N3O2 — CID 142148522

IUPACN'-[(E)-4-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]but-2-en-2-yl]-N-butyl-N-methylbenzenecarboximidamide;ethane
SMILESCC.CCCCN(C)/C(=N\C(C)=C\CN(Cc1ccccc1)Cc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C31H37N3O2.C2H6/c1-4-5-19-33(3)31(28-14-10-7-11-15-28)32-25(2)18-20-34(22-26-12-8-6-9-13-26)23-27-16-17-29-30(21-27)36-24-35-29;1-2/h6-18,21H,4-5,19-20,22-24H2,1-3H3;1-2H3/b25-18+,32-31-;
InChIKeyVLBBRBKNFXMBCH-KXQIDEATSA-N
MW513.73 g/mol
LogP7.53
Rot. Bonds11

About N'-[(E)-4-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]but-2-en-2-yl]-N-butyl-N-methylbenzenecarboximidamide;ethane

N'-[(E)-4-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]but-2-en-2-yl]-N-butyl-N-methylbenzenecarboximidamide;ethane (PubChem CID 142148522) has the molecular formula C33H43N3O2 and a molecular weight of 513.73 g/mol. Its IUPAC name is N'-[(E)-4-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]but-2-en-2-yl]-N-butyl-N-methylbenzenecarboximidamide;ethane.

Molecular Properties

Compound NameN'-[(E)-4-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]but-2-en-2-yl]-N-butyl-N-methylbenzenecarboximidamide;ethane
PubChem CID142148522
Molecular FormulaC33H43N3O2
Molecular Weight513.73 g/mol
Exact Mass513.34
IUPAC NameN'-[(E)-4-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]but-2-en-2-yl]-N-butyl-N-methylbenzenecarboximidamide;ethane
SMILESCC.CCCCN(C)/C(=N\C(C)=C\CN(Cc1ccccc1)Cc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C31H37N3O2.C2H6/c1-4-5-19-33(3)31(28-14-10-7-11-15-28)32-25(2)18-20-34(22-26-12-8-6-9-13-26)23-27-16-17-29-30(21-27)36-24-35-29;1-2/h6-18,21H,4-5,19-20,22-24H2,1-3H3;1-2H3/b25-18+,32-31-;
InChIKeyVLBBRBKNFXMBCH-KXQIDEATSA-N
XLogP7.53
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.73
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[(E)-4-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]but-2-en-2-yl]-N-butyl-N-methylbenzenecarboximidamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-Benzodioxol-5-ylmethyl)-2-phenylquinazolin-4-imine;hydrochloride
CID 137640029
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-phenylimidazol-4-one
CID 1847020
N-[(2Z)-3-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)-1,3-thiazol-2(3H)-ylidene]aniline
CID 1238553
N'-(4-methoxyphenyl)-N-phenyl-1,3-benzodioxole-5-carboximidamide
CID 72375494
5-(3,4-Dimethoxy-phenyl)-2,3-dihydro-imidazo[2,1-a]isoquinoline
CID 10063751
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)propan-1-amine
CID 127034729
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylbut-3-en-1-amine
CID 127037059
Benzenecarboximidamide, N-(2-(4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl)ethyl)-4-ethoxy-, monohydrochloride
CID 3079371
Benzenecarboximidamide, N-(2-(4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl)ethyl)-4-propoxy-,monohydrochloride
CID 3079374
5-Benzo[1,3]dioxol-5-yl-2,3-dihydro-imidazo[2,1-a]isoquinoline
CID 9971461
2-(1,3-benzodioxol-5-yl)-3-hydroxy-6,7-dimethoxy-4-methyl-2H-quinazoline
CID 14820326
2-[[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 9116621

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-4-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]but-2-en-2-yl]-N-butyl-N-methylbenzenecarboximidamide;ethane?
The IUPAC name of N'-[(E)-4-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]but-2-en-2-yl]-N-butyl-N-methylbenzenecarboximidamide;ethane (CID 142148522) is N'-[(E)-4-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]but-2-en-2-yl]-N-butyl-N-methylbenzenecarboximidamide;ethane.
What is the SMILES notation for N'-[(E)-4-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]but-2-en-2-yl]-N-butyl-N-methylbenzenecarboximidamide;ethane?
The canonical SMILES for N'-[(E)-4-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]but-2-en-2-yl]-N-butyl-N-methylbenzenecarboximidamide;ethane is CC.CCCCN(C)/C(=N\C(C)=C\CN(Cc1ccccc1)Cc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of N'-[(E)-4-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]but-2-en-2-yl]-N-butyl-N-methylbenzenecarboximidamide;ethane?
The InChIKey is VLBBRBKNFXMBCH-KXQIDEATSA-N. The full InChI is InChI=1S/C31H37N3O2.C2H6/c1-4-5-19-33(3)31(28-14-10-7-11-15-28)32-25(2)18-20-34(22-26-12-8-6-9-13-26)23-27-16-17-29-30(21-27)36-24-35-29;1-2/h6-18,21H,4-5,19-20,22-24H2,1-3H3;1-2H3/b25-18+,32-31-;.
What are the key properties of N'-[(E)-4-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]but-2-en-2-yl]-N-butyl-N-methylbenzenecarboximidamide;ethane?
N'-[(E)-4-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]but-2-en-2-yl]-N-butyl-N-methylbenzenecarboximidamide;ethane has a molecular weight of 513.73 g/mol, XLogP of 7.53, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-4-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]but-2-en-2-yl]-N-butyl-N-methylbenzenecarboximidamide;ethane is sourced from PubChem (CID 142148522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).