N-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide

C25H30N2O3 — CID 50832990

IUPACN-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(Cc2ccc3c(c2)CN(C(=O)C2CC2)CCO3)C(=O)C(C)C)cc1
InChIInChI=1S/C25H30N2O3/c1-17(2)24(28)27(22-9-4-18(3)5-10-22)15-19-6-11-23-21(14-19)16-26(12-13-30-23)25(29)20-7-8-20/h4-6,9-11,14,17,20H,7-8,12-13,15-16H2,1-3H3
InChIKeyZYZXTCJNMKHAJI-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.32
Rot. Bonds5

About N-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide

N-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide (PubChem CID 50832990) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound NameN-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
PubChem CID50832990
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC NameN-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(Cc2ccc3c(c2)CN(C(=O)C2CC2)CCO3)C(=O)C(C)C)cc1
InChIInChI=1S/C25H30N2O3/c1-17(2)24(28)27(22-9-4-18(3)5-10-22)15-19-6-11-23-21(14-19)16-26(12-13-30-23)25(29)20-7-8-20/h4-6,9-11,14,17,20H,7-8,12-13,15-16H2,1-3H3
InChIKeyZYZXTCJNMKHAJI-UHFFFAOYSA-N
XLogP4.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-tert-butyl-7-[[4-methyl-N-(2-methylpropanoyl)anilino]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50833021
N-[[4-(2-methoxyacetyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
CID 50832902
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-[[4-[2-(4-methoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
CID 20975038
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
N-[[4-[2-(4-methylphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-phenylcyclopropanecarboxamide
CID 50832839
2-methyl-N-(4-methylphenyl)-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)propanamide;hydrochloride
CID 167311661
N-[[4-(6-fluorocyclohexa-2,4-diene-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide
CID 123656963
N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 50832826

Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide?
The IUPAC name of N-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide (CID 50832990) is N-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide.
What is the SMILES notation for N-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide?
The canonical SMILES for N-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide is Cc1ccc(N(Cc2ccc3c(c2)CN(C(=O)C2CC2)CCO3)C(=O)C(C)C)cc1.
What is the InChIKey of N-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide?
The InChIKey is ZYZXTCJNMKHAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-17(2)24(28)27(22-9-4-18(3)5-10-22)15-19-6-11-23-21(14-19)16-26(12-13-30-23)25(29)20-7-8-20/h4-6,9-11,14,17,20H,7-8,12-13,15-16H2,1-3H3.
What are the key properties of N-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide?
N-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide has a molecular weight of 406.53 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 50832990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).