2-methyl-N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide;hydrochloride

C21H27ClN2O2 — CID 167311661

IUPAC2-methyl-N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide;hydrochloride
SMILESCc1ccc(N(Cc2ccc3c(c2)CNCCO3)C(=O)C(C)C)cc1.Cl
InChIInChI=1S/C21H26N2O2.ClH/c1-15(2)21(24)23(19-7-4-16(3)5-8-19)14-17-6-9-20-18(12-17)13-22-10-11-25-20;/h4-9,12,15,22H,10-11,13-14H2,1-3H3;1H
InChIKeyGRSNOZWFJJJGSL-UHFFFAOYSA-N
MW374.91 g/mol
LogP4.09
Rot. Bonds4

About 2-methyl-N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide;hydrochloride

2-methyl-N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide;hydrochloride (PubChem CID 167311661) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is 2-methyl-N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name2-methyl-N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide;hydrochloride
PubChem CID167311661
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Name2-methyl-N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide;hydrochloride
SMILESCc1ccc(N(Cc2ccc3c(c2)CNCCO3)C(=O)C(C)C)cc1.Cl
InChIInChI=1S/C21H26N2O2.ClH/c1-15(2)21(24)23(19-7-4-16(3)5-8-19)14-17-6-9-20-18(12-17)13-22-10-11-25-20;/h4-9,12,15,22H,10-11,13-14H2,1-3H3;1H
InChIKeyGRSNOZWFJJJGSL-UHFFFAOYSA-N
XLogP4.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide;hydrochloride with MolForge

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Related Compounds

2-methyl-N-[[4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)propanamide
CID 50833051
N-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
CID 50832990
N-[[4-(2-methoxyacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
CID 50832902
N-[[4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
CID 20975038
N-tert-butyl-7-[[4-methyl-N-(2-methylpropanoyl)anilino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50833021
2-methyl-N-(4-methylphenyl)-N-[[4-(2-thiophen-2-ylacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]propanamide
CID 20975041
2-methyl-N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]propanamide
CID 50832869
N-(2,4-dimethylphenyl)-7-[[4-methyl-N-(2-methylpropanoyl)anilino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46390208
N-(6-fluorocyclohexa-1,5-dien-1-yl)-7-[[4-methyl-N-(2-methylpropanoyl)anilino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 123662069
11,26-dimethyl-2,7-dioxa-15,22-diazatricyclo[22.4.0.08,13]octacosa-1(24),8(13),9,11,25,27-hexaene
CID 51353844
8-methyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
CID 20706175
N-(4-methylphenyl)-N-[(4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]acetamide
CID 50833023

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide;hydrochloride?
The IUPAC name of 2-methyl-N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide;hydrochloride (CID 167311661) is 2-methyl-N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide;hydrochloride.
What is the SMILES notation for 2-methyl-N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide;hydrochloride?
The canonical SMILES for 2-methyl-N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide;hydrochloride is Cc1ccc(N(Cc2ccc3c(c2)CNCCO3)C(=O)C(C)C)cc1.Cl.
What is the InChIKey of 2-methyl-N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide;hydrochloride?
The InChIKey is GRSNOZWFJJJGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2.ClH/c1-15(2)21(24)23(19-7-4-16(3)5-8-19)14-17-6-9-20-18(12-17)13-22-10-11-25-20;/h4-9,12,15,22H,10-11,13-14H2,1-3H3;1H.
What are the key properties of 2-methyl-N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide;hydrochloride?
2-methyl-N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide;hydrochloride has a molecular weight of 374.91 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide;hydrochloride is sourced from PubChem (CID 167311661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).