2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-(3H-benzimidazol-5-ylmethyl)carbamate

C25H30N4O4 — CID 175221442

IUPAC2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-(3H-benzimidazol-5-ylmethyl)carbamate
SMILESCCN(CC)c1ccc2c(c1)OC(=O)C(CCOC(=O)NCc1ccc3nc[nH]c3c1)C2C
InChIInChI=1S/C25H30N4O4/c1-4-29(5-2)18-7-8-19-16(3)20(24(30)33-23(19)13-18)10-11-32-25(31)26-14-17-6-9-21-22(12-17)28-15-27-21/h6-9,12-13,15-16,20H,4-5,10-11,14H2,1-3H3,(H,26,31)(H,27,28)
InChIKeyBLZICZLCZJREFY-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.36
Rot. Bonds8

About 2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-(3H-benzimidazol-5-ylmethyl)carbamate

2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-(3H-benzimidazol-5-ylmethyl)carbamate (PubChem CID 175221442) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-(3H-benzimidazol-5-ylmethyl)carbamate.

Molecular Properties

Compound Name2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-(3H-benzimidazol-5-ylmethyl)carbamate
PubChem CID175221442
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-(3H-benzimidazol-5-ylmethyl)carbamate
SMILESCCN(CC)c1ccc2c(c1)OC(=O)C(CCOC(=O)NCc1ccc3nc[nH]c3c1)C2C
InChIInChI=1S/C25H30N4O4/c1-4-29(5-2)18-7-8-19-16(3)20(24(30)33-23(19)13-18)10-11-32-25(31)26-14-17-6-9-21-22(12-17)28-15-27-21/h6-9,12-13,15-16,20H,4-5,10-11,14H2,1-3H3,(H,26,31)(H,27,28)
InChIKeyBLZICZLCZJREFY-UHFFFAOYSA-N
XLogP4.36
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-(3H-benzimidazol-5-ylmethyl)carbamate?
The IUPAC name of 2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-(3H-benzimidazol-5-ylmethyl)carbamate (CID 175221442) is 2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-(3H-benzimidazol-5-ylmethyl)carbamate.
What is the SMILES notation for 2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-(3H-benzimidazol-5-ylmethyl)carbamate?
The canonical SMILES for 2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-(3H-benzimidazol-5-ylmethyl)carbamate is CCN(CC)c1ccc2c(c1)OC(=O)C(CCOC(=O)NCc1ccc3nc[nH]c3c1)C2C.
What is the InChIKey of 2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-(3H-benzimidazol-5-ylmethyl)carbamate?
The InChIKey is BLZICZLCZJREFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-4-29(5-2)18-7-8-19-16(3)20(24(30)33-23(19)13-18)10-11-32-25(31)26-14-17-6-9-21-22(12-17)28-15-27-21/h6-9,12-13,15-16,20H,4-5,10-11,14H2,1-3H3,(H,26,31)(H,27,28).
What are the key properties of 2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-(3H-benzimidazol-5-ylmethyl)carbamate?
2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-(3H-benzimidazol-5-ylmethyl)carbamate has a molecular weight of 450.54 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(diethylamino)-4-methyl-2-oxo-3,4-dihydrochromen-3-yl]ethyl N-(3H-benzimidazol-5-ylmethyl)carbamate is sourced from PubChem (CID 175221442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).