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

C22H24N4O3 — CID 134805830

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-6-(2-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)NCCc2cnc[nH]2)c2c(c1)N(C)CCO2
InChIInChI=1S/C22H24N4O3/c1-26-9-10-29-21-18(22(27)24-8-7-16-13-23-14-25-16)11-15(12-19(21)26)17-5-3-4-6-20(17)28-2/h3-6,11-14H,7-10H2,1-2H3,(H,23,25)(H,24,27)
InChIKeySUYXSCABOCDICH-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.89
Rot. Bonds6

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

N-[2-(1H-imidazol-5-yl)ethyl]-6-(2-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134805830) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-6-(2-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-6-(2-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134805830
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-6-(2-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)NCCc2cnc[nH]2)c2c(c1)N(C)CCO2
InChIInChI=1S/C22H24N4O3/c1-26-9-10-29-21-18(22(27)24-8-7-16-13-23-14-25-16)11-15(12-19(21)26)17-5-3-4-6-20(17)28-2/h3-6,11-14H,7-10H2,1-2H3,(H,23,25)(H,24,27)
InChIKeySUYXSCABOCDICH-UHFFFAOYSA-N
XLogP2.89
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-6-(2-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-6-(2-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134805830) is N-[2-(1H-imidazol-5-yl)ethyl]-6-(2-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-6-(2-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-6-(2-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is COc1ccccc1-c1cc(C(=O)NCCc2cnc[nH]2)c2c(c1)N(C)CCO2.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-6-(2-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is SUYXSCABOCDICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-26-9-10-29-21-18(22(27)24-8-7-16-13-23-14-25-16)11-15(12-19(21)26)17-5-3-4-6-20(17)28-2/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]-6-(2-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
N-[2-(1H-imidazol-5-yl)ethyl]-6-(2-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-6-(2-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134805830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).