prop-2-enyl N-[6-(diethylamino)-2-(2-methoxyphenyl)-3H-benzimidazol-5-yl]carbamate

C22H26N4O3 — CID 59530504

IUPACprop-2-enyl N-[6-(diethylamino)-2-(2-methoxyphenyl)-3H-benzimidazol-5-yl]carbamate
SMILESC=CCOC(=O)Nc1cc2[nH]c(-c3ccccc3OC)nc2cc1N(CC)CC
InChIInChI=1S/C22H26N4O3/c1-5-12-29-22(27)25-18-13-16-17(14-19(18)26(6-2)7-3)24-21(23-16)15-10-8-9-11-20(15)28-4/h5,8-11,13-14H,1,6-7,12H2,2-4H3,(H,23,24)(H,25,27)
InChIKeyMZJDHCLUHNUWEB-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.82
Rot. Bonds8

About prop-2-enyl N-[6-(diethylamino)-2-(2-methoxyphenyl)-3H-benzimidazol-5-yl]carbamate

prop-2-enyl N-[6-(diethylamino)-2-(2-methoxyphenyl)-3H-benzimidazol-5-yl]carbamate (PubChem CID 59530504) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is prop-2-enyl N-[6-(diethylamino)-2-(2-methoxyphenyl)-3H-benzimidazol-5-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[6-(diethylamino)-2-(2-methoxyphenyl)-3H-benzimidazol-5-yl]carbamate
PubChem CID59530504
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Nameprop-2-enyl N-[6-(diethylamino)-2-(2-methoxyphenyl)-3H-benzimidazol-5-yl]carbamate
SMILESC=CCOC(=O)Nc1cc2[nH]c(-c3ccccc3OC)nc2cc1N(CC)CC
InChIInChI=1S/C22H26N4O3/c1-5-12-29-22(27)25-18-13-16-17(14-19(18)26(6-2)7-3)24-21(23-16)15-10-8-9-11-20(15)28-4/h5,8-11,13-14H,1,6-7,12H2,2-4H3,(H,23,24)(H,25,27)
InChIKeyMZJDHCLUHNUWEB-UHFFFAOYSA-N
XLogP4.82
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[6-(diethylamino)-2-(2-methoxyphenyl)-3H-benzimidazol-5-yl]carbamate?
The IUPAC name of prop-2-enyl N-[6-(diethylamino)-2-(2-methoxyphenyl)-3H-benzimidazol-5-yl]carbamate (CID 59530504) is prop-2-enyl N-[6-(diethylamino)-2-(2-methoxyphenyl)-3H-benzimidazol-5-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[6-(diethylamino)-2-(2-methoxyphenyl)-3H-benzimidazol-5-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[6-(diethylamino)-2-(2-methoxyphenyl)-3H-benzimidazol-5-yl]carbamate is C=CCOC(=O)Nc1cc2[nH]c(-c3ccccc3OC)nc2cc1N(CC)CC.
What is the InChIKey of prop-2-enyl N-[6-(diethylamino)-2-(2-methoxyphenyl)-3H-benzimidazol-5-yl]carbamate?
The InChIKey is MZJDHCLUHNUWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-5-12-29-22(27)25-18-13-16-17(14-19(18)26(6-2)7-3)24-21(23-16)15-10-8-9-11-20(15)28-4/h5,8-11,13-14H,1,6-7,12H2,2-4H3,(H,23,24)(H,25,27).
What are the key properties of prop-2-enyl N-[6-(diethylamino)-2-(2-methoxyphenyl)-3H-benzimidazol-5-yl]carbamate?
prop-2-enyl N-[6-(diethylamino)-2-(2-methoxyphenyl)-3H-benzimidazol-5-yl]carbamate has a molecular weight of 394.48 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[6-(diethylamino)-2-(2-methoxyphenyl)-3H-benzimidazol-5-yl]carbamate is sourced from PubChem (CID 59530504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).