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

C22H25N5O2 — CID 134808198

IUPAC3-(anilinomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(CNc2ccccc2)COc2ccc(C(=O)NCCc3cnc[nH]3)cc2N1
InChIInChI=1S/C22H25N5O2/c1-22(13-25-17-5-3-2-4-6-17)14-29-20-8-7-16(11-19(20)27-22)21(28)24-10-9-18-12-23-15-26-18/h2-8,11-12,15,25,27H,9-10,13-14H2,1H3,(H,23,26)(H,24,28)
InChIKeyFZYWQGUSRGRPJE-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.06
Rot. Bonds7

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

3-(anilinomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 134808198) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-(anilinomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name3-(anilinomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID134808198
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name3-(anilinomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(CNc2ccccc2)COc2ccc(C(=O)NCCc3cnc[nH]3)cc2N1
InChIInChI=1S/C22H25N5O2/c1-22(13-25-17-5-3-2-4-6-17)14-29-20-8-7-16(11-19(20)27-22)21(28)24-10-9-18-12-23-15-26-18/h2-8,11-12,15,25,27H,9-10,13-14H2,1H3,(H,23,26)(H,24,28)
InChIKeyFZYWQGUSRGRPJE-UHFFFAOYSA-N
XLogP3.06
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-(anilinomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-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 3-(anilinomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 3-(anilinomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide (CID 134808198) is 3-(anilinomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 3-(anilinomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 3-(anilinomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide is CC1(CNc2ccccc2)COc2ccc(C(=O)NCCc3cnc[nH]3)cc2N1.
What is the InChIKey of 3-(anilinomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is FZYWQGUSRGRPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-22(13-25-17-5-3-2-4-6-17)14-29-20-8-7-16(11-19(20)27-22)21(28)24-10-9-18-12-23-15-26-18/h2-8,11-12,15,25,27H,9-10,13-14H2,1H3,(H,23,26)(H,24,28).
What are the key properties of 3-(anilinomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
3-(anilinomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 3.06, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anilinomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 134808198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).