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

C25H30N4O2 — CID 134809501

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(CCCCc2ccccc2)COc2ccc(C(=O)NCCc3cnc[nH]3)cc2N1
InChIInChI=1S/C25H30N4O2/c1-25(13-6-5-9-19-7-3-2-4-8-19)17-31-23-11-10-20(15-22(23)29-25)24(30)27-14-12-21-16-26-18-28-21/h2-4,7-8,10-11,15-16,18,29H,5-6,9,12-14,17H2,1H3,(H,26,28)(H,27,30)
InChIKeyATMKXGHTRRZJSQ-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.36
Rot. Bonds9

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

N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 134809501) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID134809501
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(CCCCc2ccccc2)COc2ccc(C(=O)NCCc3cnc[nH]3)cc2N1
InChIInChI=1S/C25H30N4O2/c1-25(13-6-5-9-19-7-3-2-4-8-19)17-31-23-11-10-20(15-22(23)29-25)24(30)27-14-12-21-16-26-18-28-21/h2-4,7-8,10-11,15-16,18,29H,5-6,9,12-14,17H2,1H3,(H,26,28)(H,27,30)
InChIKeyATMKXGHTRRZJSQ-UHFFFAOYSA-N
XLogP4.36
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(4-phenylbutyl)-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-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (CID 134809501) is N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is CC1(CCCCc2ccccc2)COc2ccc(C(=O)NCCc3cnc[nH]3)cc2N1.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is ATMKXGHTRRZJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-25(13-6-5-9-19-7-3-2-4-8-19)17-31-23-11-10-20(15-22(23)29-25)24(30)27-14-12-21-16-26-18-28-21/h2-4,7-8,10-11,15-16,18,29H,5-6,9,12-14,17H2,1H3,(H,26,28)(H,27,30).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 134809501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).