N-[1-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H26N2O3 — CID 77467345

IUPACN-[1-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1cccc(C(C)NC(=O)C2CN(c3ccc(C)cc3)c3ccccc3O2)c1
InChIInChI=1S/C25H26N2O3/c1-17-11-13-20(14-12-17)27-16-24(30-23-10-5-4-9-22(23)27)25(28)26-18(2)19-7-6-8-21(15-19)29-3/h4-15,18,24H,16H2,1-3H3,(H,26,28)
InChIKeyXLZGWQMRDSPSEC-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.78
Rot. Bonds5

About N-[1-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-[1-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 77467345) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is N-[1-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID77467345
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC NameN-[1-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1cccc(C(C)NC(=O)C2CN(c3ccc(C)cc3)c3ccccc3O2)c1
InChIInChI=1S/C25H26N2O3/c1-17-11-13-20(14-12-17)27-16-24(30-23-10-5-4-9-22(23)27)25(28)26-18(2)19-7-6-8-21(15-19)29-3/h4-15,18,24H,16H2,1-3H3,(H,26,28)
InChIKeyXLZGWQMRDSPSEC-UHFFFAOYSA-N
XLogP4.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-N-methylbenzamide
CID 66551404
(2R)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125060769
(2R)-4-(4-methoxyphenyl)sulfonyl-7-methyl-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080930
N-(1-naphthalen-1-ylethyl)-4-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 77467355
(2R)-4-(benzenesulfonyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92678043
4-(benzenesulfonyl)-N-[1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 53280681
(2R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38012735
(2R,5S)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]oxolane-2-carboxylic acid
CID 102945502
5-[[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]oxolane-2-carboxylic acid
CID 102688768
4-(3-hydroxy-4-methylphenyl)-N-(1-naphthalen-1-ylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 77467321
(2R)-N-(3-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178486
(2R)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94014004

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[1-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 77467345) is N-[1-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[1-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[1-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1cccc(C(C)NC(=O)C2CN(c3ccc(C)cc3)c3ccccc3O2)c1.
What is the InChIKey of N-[1-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is XLZGWQMRDSPSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-17-11-13-20(14-12-17)27-16-24(30-23-10-5-4-9-22(23)27)25(28)26-18(2)19-7-6-8-21(15-19)29-3/h4-15,18,24H,16H2,1-3H3,(H,26,28).
What are the key properties of N-[1-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-[1-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 402.49 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methoxyphenyl)ethyl]-4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 77467345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).