N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C22H24N4O2 — CID 134806471

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1ccccc1-c1cc(C(=O)NCCc2cnc[nH]2)c2c(c1)N(C)CCO2
InChIInChI=1S/C22H24N4O2/c1-15-5-3-4-6-18(15)16-11-19(21-20(12-16)26(2)9-10-28-21)22(27)24-8-7-17-13-23-14-25-17/h3-6,11-14H,7-10H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyNWZUTVWNPAZBML-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.19
Rot. Bonds5

About N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134806471) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134806471
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1ccccc1-c1cc(C(=O)NCCc2cnc[nH]2)c2c(c1)N(C)CCO2
InChIInChI=1S/C22H24N4O2/c1-15-5-3-4-6-18(15)16-11-19(21-20(12-16)26(2)9-10-28-21)22(27)24-8-7-17-13-23-14-25-17/h3-6,11-14H,7-10H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyNWZUTVWNPAZBML-UHFFFAOYSA-N
XLogP3.19
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134806471) is N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is Cc1ccccc1-c1cc(C(=O)NCCc2cnc[nH]2)c2c(c1)N(C)CCO2.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is NWZUTVWNPAZBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-15-5-3-4-6-18(15)16-11-19(21-20(12-16)26(2)9-10-28-21)22(27)24-8-7-17-13-23-14-25-17/h3-6,11-14H,7-10H2,1-2H3,(H,23,25)(H,24,27).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134806471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).