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

C22H24N4O3 — CID 134809181

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(COc2ccccc2)COc2ccc(C(=O)NCCc3cnc[nH]3)cc2N1
InChIInChI=1S/C22H24N4O3/c1-22(13-28-18-5-3-2-4-6-18)14-29-20-8-7-16(11-19(20)26-22)21(27)24-10-9-17-12-23-15-25-17/h2-8,11-12,15,26H,9-10,13-14H2,1H3,(H,23,25)(H,24,27)
InChIKeyVYEGRHNTSOKIOA-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.02
Rot. Bonds7

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

N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 134809181) 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]-3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID134809181
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(COc2ccccc2)COc2ccc(C(=O)NCCc3cnc[nH]3)cc2N1
InChIInChI=1S/C22H24N4O3/c1-22(13-28-18-5-3-2-4-6-18)14-29-20-8-7-16(11-19(20)26-22)21(27)24-10-9-17-12-23-15-25-17/h2-8,11-12,15,26H,9-10,13-14H2,1H3,(H,23,25)(H,24,27)
InChIKeyVYEGRHNTSOKIOA-UHFFFAOYSA-N
XLogP3.02
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (CID 134809181) is N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is CC1(COc2ccccc2)COc2ccc(C(=O)NCCc3cnc[nH]3)cc2N1.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is VYEGRHNTSOKIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-22(13-28-18-5-3-2-4-6-18)14-29-20-8-7-16(11-19(20)26-22)21(27)24-10-9-17-12-23-15-25-17/h2-8,11-12,15,26H,9-10,13-14H2,1H3,(H,23,25)(H,24,27).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 134809181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).