(6-chloro-1,3-benzodioxol-5-yl)methyl N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]carbamate

C19H18ClN3O5 — CID 11003971

IUPAC(6-chloro-1,3-benzodioxol-5-yl)methyl N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]carbamate
SMILESO=C(NCCCn1c(=O)[nH]c2ccccc21)OCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C19H18ClN3O5/c20-13-9-17-16(27-11-28-17)8-12(13)10-26-19(25)21-6-3-7-23-15-5-2-1-4-14(15)22-18(23)24/h1-2,4-5,8-9H,3,6-7,10-11H2,(H,21,25)(H,22,24)
InChIKeyJJXREGYWYMPRSA-UHFFFAOYSA-N
MW403.82 g/mol
LogP3.03
Rot. Bonds6

About (6-chloro-1,3-benzodioxol-5-yl)methyl N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]carbamate

(6-chloro-1,3-benzodioxol-5-yl)methyl N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]carbamate (PubChem CID 11003971) has the molecular formula C19H18ClN3O5 and a molecular weight of 403.82 g/mol. Its IUPAC name is (6-chloro-1,3-benzodioxol-5-yl)methyl N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]carbamate.

Molecular Properties

Compound Name(6-chloro-1,3-benzodioxol-5-yl)methyl N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]carbamate
PubChem CID11003971
Molecular FormulaC19H18ClN3O5
Molecular Weight403.82 g/mol
Exact Mass403.09
IUPAC Name(6-chloro-1,3-benzodioxol-5-yl)methyl N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]carbamate
SMILESO=C(NCCCn1c(=O)[nH]c2ccccc21)OCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C19H18ClN3O5/c20-13-9-17-16(27-11-28-17)8-12(13)10-26-19(25)21-6-3-7-23-15-5-2-1-4-14(15)22-18(23)24/h1-2,4-5,8-9H,3,6-7,10-11H2,(H,21,25)(H,22,24)
InChIKeyJJXREGYWYMPRSA-UHFFFAOYSA-N
XLogP3.03
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-1,3-benzodioxol-5-yl)methyl N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]carbamate?
The IUPAC name of (6-chloro-1,3-benzodioxol-5-yl)methyl N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]carbamate (CID 11003971) is (6-chloro-1,3-benzodioxol-5-yl)methyl N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]carbamate.
What is the SMILES notation for (6-chloro-1,3-benzodioxol-5-yl)methyl N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]carbamate?
The canonical SMILES for (6-chloro-1,3-benzodioxol-5-yl)methyl N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]carbamate is O=C(NCCCn1c(=O)[nH]c2ccccc21)OCc1cc2c(cc1Cl)OCO2.
What is the InChIKey of (6-chloro-1,3-benzodioxol-5-yl)methyl N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]carbamate?
The InChIKey is JJXREGYWYMPRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O5/c20-13-9-17-16(27-11-28-17)8-12(13)10-26-19(25)21-6-3-7-23-15-5-2-1-4-14(15)22-18(23)24/h1-2,4-5,8-9H,3,6-7,10-11H2,(H,21,25)(H,22,24).
What are the key properties of (6-chloro-1,3-benzodioxol-5-yl)methyl N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]carbamate?
(6-chloro-1,3-benzodioxol-5-yl)methyl N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]carbamate has a molecular weight of 403.82 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1,3-benzodioxol-5-yl)methyl N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]carbamate is sourced from PubChem (CID 11003971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).