[2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]phenyl]-3H-benzimidazol-5-yl] carbamate

C22H16ClN3O4 — CID 69343226

IUPAC[2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]phenyl]-3H-benzimidazol-5-yl] carbamate
SMILESNC(=O)Oc1ccc2nc(-c3ccc(Cc4cc5c(cc4Cl)OCO5)cc3)[nH]c2c1
InChIInChI=1S/C22H16ClN3O4/c23-16-10-20-19(28-11-29-20)8-14(16)7-12-1-3-13(4-2-12)21-25-17-6-5-15(30-22(24)27)9-18(17)26-21/h1-6,8-10H,7,11H2,(H2,24,27)(H,25,26)
InChIKeyFEGYTLYTOMKGEP-UHFFFAOYSA-N
MW421.84 g/mol
LogP4.66
Rot. Bonds4

About [2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]phenyl]-3H-benzimidazol-5-yl] carbamate

[2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]phenyl]-3H-benzimidazol-5-yl] carbamate (PubChem CID 69343226) has the molecular formula C22H16ClN3O4 and a molecular weight of 421.84 g/mol. Its IUPAC name is [2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]phenyl]-3H-benzimidazol-5-yl] carbamate.

Molecular Properties

Compound Name[2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]phenyl]-3H-benzimidazol-5-yl] carbamate
PubChem CID69343226
Molecular FormulaC22H16ClN3O4
Molecular Weight421.84 g/mol
Exact Mass421.08
IUPAC Name[2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]phenyl]-3H-benzimidazol-5-yl] carbamate
SMILESNC(=O)Oc1ccc2nc(-c3ccc(Cc4cc5c(cc4Cl)OCO5)cc3)[nH]c2c1
InChIInChI=1S/C22H16ClN3O4/c23-16-10-20-19(28-11-29-20)8-14(16)7-12-1-3-13(4-2-12)21-25-17-6-5-15(30-22(24)27)9-18(17)26-21/h1-6,8-10H,7,11H2,(H2,24,27)(H,25,26)
InChIKeyFEGYTLYTOMKGEP-UHFFFAOYSA-N
XLogP4.66
TPSA99.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]phenyl]-3H-benzimidazol-5-yl] carbamate 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

[2-[4-(4-ethylphenoxy)phenyl]-3H-benzimidazol-5-yl] carbamate
CID 69371809
[2-[4-(4-ethylphenyl)sulfanylphenyl]-3H-benzimidazol-5-yl] carbamate
CID 69371891
[2-(4-pyridin-2-ylphenyl)-3H-benzimidazol-5-yl] carbamate
CID 69373002
[2-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl] carbamate
CID 69372375
[2-[4-[furan-3-yl(hydroxy)methyl]phenyl]-3H-benzimidazol-5-yl] carbamate
CID 69343119
[2-[4-[hydroxy(naphthalen-2-yl)methyl]phenyl]-3H-benzimidazol-5-yl] carbamate
CID 69346240
2-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 11315141
[2-[4-[4-(methanesulfonamido)phenoxy]phenyl]-3H-benzimidazol-5-yl] carbamate
CID 69371270
[2-[4-[(1-acetylpiperidin-3-yl)methoxy]phenyl]-3H-benzimidazol-5-yl] carbamate
CID 67073190
[2-[4-[1-(1H-imidazol-2-yl)ethyl]phenyl]-3H-benzimidazol-5-yl] carbamate
CID 69343445
(2-phenyl-3H-benzimidazol-5-yl) acetate
CID 57208111
[2-[6-(4-chlorophenoxy)pyridazin-3-yl]-3H-benzimidazol-5-yl] carbamate
CID 69372062

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]phenyl]-3H-benzimidazol-5-yl] carbamate?
The IUPAC name of [2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]phenyl]-3H-benzimidazol-5-yl] carbamate (CID 69343226) is [2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]phenyl]-3H-benzimidazol-5-yl] carbamate.
What is the SMILES notation for [2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]phenyl]-3H-benzimidazol-5-yl] carbamate?
The canonical SMILES for [2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]phenyl]-3H-benzimidazol-5-yl] carbamate is NC(=O)Oc1ccc2nc(-c3ccc(Cc4cc5c(cc4Cl)OCO5)cc3)[nH]c2c1.
What is the InChIKey of [2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]phenyl]-3H-benzimidazol-5-yl] carbamate?
The InChIKey is FEGYTLYTOMKGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O4/c23-16-10-20-19(28-11-29-20)8-14(16)7-12-1-3-13(4-2-12)21-25-17-6-5-15(30-22(24)27)9-18(17)26-21/h1-6,8-10H,7,11H2,(H2,24,27)(H,25,26).
What are the key properties of [2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]phenyl]-3H-benzimidazol-5-yl] carbamate?
[2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]phenyl]-3H-benzimidazol-5-yl] carbamate has a molecular weight of 421.84 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]phenyl]-3H-benzimidazol-5-yl] carbamate is sourced from PubChem (CID 69343226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).