N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine

C19H21N3O2 — CID 3116461

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine
SMILESCCCCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C19H21N3O2/c1-2-3-10-22-16-7-5-4-6-15(16)21-19(22)20-12-14-8-9-17-18(11-14)24-13-23-17/h4-9,11H,2-3,10,12-13H2,1H3,(H,20,21)
InChIKeyIUZQRMQBPYSNOP-UHFFFAOYSA-N
MW323.40 g/mol
LogP4.18
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine (PubChem CID 3116461) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine
PubChem CID3116461
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine
SMILESCCCCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21
InChIInChI=1S/C19H21N3O2/c1-2-3-10-22-16-7-5-4-6-15(16)21-19(22)20-12-14-8-9-17-18(11-14)24-13-23-17/h4-9,11H,2-3,10,12-13H2,1H3,(H,20,21)
InChIKeyIUZQRMQBPYSNOP-UHFFFAOYSA-N
XLogP4.18
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine 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

Leucettamine A
CID 10021742
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine
CID 11210285
Metodesnitazene
CID 26412
1-(4-methoxybenzyl)-2-(4-methoxyphenyl)-1H-benzo(d)imidazole
CID 746182
Imoxiterol
CID 65665
Pyrimido(1,2-a)benzimidazole, 1,4-dihydro-4-(4-methoxyphenyl)-2-methyl-
CID 3074967
2-[(3,4-dimethoxyphenyl)methyl]-1H-1,3-benzodiazole
CID 393989
1-{6-[(1,3-benzodioxol-5-ylmethyl)amino]-9-isopropyl-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538962
SB-505124
CID 9858940
Ndt-9513727
CID 10210160
2-Fluoro-8-[(6-Iodo-1,3-Benzodioxol-5-Yl)methyl]-9-[3-(Isopropylamino)propyl]-9h-Purin-6-Amine
CID 11562562
1-(1,3-Benzodioxol-5-Ylmethyl)-5,6,7,8-Tetrahydro-1h-Naphtho[2,3-D]imidazole
CID 73442274

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine (CID 3116461) is N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine is CCCCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine?
The InChIKey is IUZQRMQBPYSNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-2-3-10-22-16-7-5-4-6-15(16)21-19(22)20-12-14-8-9-17-18(11-14)24-13-23-17/h4-9,11H,2-3,10,12-13H2,1H3,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine has a molecular weight of 323.40 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-butylbenzimidazol-2-amine is sourced from PubChem (CID 3116461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).