N-[2-[(2-methylphenyl)methylamino]phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide

C24H25N3O2 — CID 167834075

IUPACN-[2-[(2-methylphenyl)methylamino]phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
SMILESCc1ccccc1CNc1ccccc1NC(=O)c1ccc2c(c1)CNCCO2
InChIInChI=1S/C24H25N3O2/c1-17-6-2-3-7-19(17)16-26-21-8-4-5-9-22(21)27-24(28)18-10-11-23-20(14-18)15-25-12-13-29-23/h2-11,14,25-26H,12-13,15-16H2,1H3,(H,27,28)
InChIKeyYJKLEKREOHACRY-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.34
Rot. Bonds5

About N-[2-[(2-methylphenyl)methylamino]phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide

N-[2-[(2-methylphenyl)methylamino]phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide (PubChem CID 167834075) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[2-[(2-methylphenyl)methylamino]phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-methylphenyl)methylamino]phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
PubChem CID167834075
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC NameN-[2-[(2-methylphenyl)methylamino]phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
SMILESCc1ccccc1CNc1ccccc1NC(=O)c1ccc2c(c1)CNCCO2
InChIInChI=1S/C24H25N3O2/c1-17-6-2-3-7-19(17)16-26-21-8-4-5-9-22(21)27-24(28)18-10-11-23-20(14-18)15-25-12-13-29-23/h2-11,14,25-26H,12-13,15-16H2,1H3,(H,27,28)
InChIKeyYJKLEKREOHACRY-UHFFFAOYSA-N
XLogP4.34
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
CID 122485771
N-[4-[(2-methylphenyl)methylamino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 112982029
4-methyl-N-[2-[(2-methylphenyl)methylamino]phenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 75519817
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255782
2-methyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinoline-6-carboxamide
CID 166336751
N-[2-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 131919078
N-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 110693454
N-hydroxy-4-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 126645914
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methylphenyl)benzene-1,4-dicarboxamide
CID 109049332
N-[2-(2-methylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 18114578
N-[2-(2-methylphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103999158
methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride
CID 66820482

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methylphenyl)methylamino]phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide?
The IUPAC name of N-[2-[(2-methylphenyl)methylamino]phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide (CID 167834075) is N-[2-[(2-methylphenyl)methylamino]phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide.
What is the SMILES notation for N-[2-[(2-methylphenyl)methylamino]phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide?
The canonical SMILES for N-[2-[(2-methylphenyl)methylamino]phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide is Cc1ccccc1CNc1ccccc1NC(=O)c1ccc2c(c1)CNCCO2.
What is the InChIKey of N-[2-[(2-methylphenyl)methylamino]phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide?
The InChIKey is YJKLEKREOHACRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-17-6-2-3-7-19(17)16-26-21-8-4-5-9-22(21)27-24(28)18-10-11-23-20(14-18)15-25-12-13-29-23/h2-11,14,25-26H,12-13,15-16H2,1H3,(H,27,28).
What are the key properties of N-[2-[(2-methylphenyl)methylamino]phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide?
N-[2-[(2-methylphenyl)methylamino]phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methylphenyl)methylamino]phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide is sourced from PubChem (CID 167834075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).