N-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide

C33H38N2O2 — CID 18472571

IUPACN-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCC(C)CC4)cc2)CCO3)cc1
InChIInChI=1S/C33H38N2O2/c1-23-4-10-26(11-5-23)27-12-17-32-29(20-27)21-28(18-19-37-32)33(36)34-30-13-8-25(9-14-30)22-35(3)31-15-6-24(2)7-16-31/h4-5,8-14,17,20-21,24,31H,6-7,15-16,18-19,22H2,1-3H3,(H,34,36)
InChIKeyZLDZRBUVALVJJG-UHFFFAOYSA-N
MW494.68 g/mol
LogP7.48
Rot. Bonds6

About N-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide

N-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide (PubChem CID 18472571) has the molecular formula C33H38N2O2 and a molecular weight of 494.68 g/mol. Its IUPAC name is N-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
PubChem CID18472571
Molecular FormulaC33H38N2O2
Molecular Weight494.68 g/mol
Exact Mass494.29
IUPAC NameN-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCC(C)CC4)cc2)CCO3)cc1
InChIInChI=1S/C33H38N2O2/c1-23-4-10-26(11-5-23)27-12-17-32-29(20-27)21-28(18-19-37-32)33(36)34-30-13-8-25(9-14-30)22-35(3)31-15-6-24(2)7-16-31/h4-5,8-14,17,20-21,24,31H,6-7,15-16,18-19,22H2,1-3H3,(H,34,36)
InChIKeyZLDZRBUVALVJJG-UHFFFAOYSA-N
XLogP7.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide with MolForge

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Related Compounds

7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 3013433
7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472194
7-(4-methylphenyl)-N-[4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472398
N-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472529
(5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide
CID 142820571
N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472541
N-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472447
N-[4-[(butan-2-ylamino)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 54111254
(5E)-8-[4-(2-butoxyethoxy)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3,4-dihydro-2H-1-benzoxocine-5-carboxamide
CID 23158795
1-formyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzazepine-4-carboxamide
CID 18472670
7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide
CID 10627515
N-[4-[(4-amino-3,4-dimethylthian-2-yl)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 54385937

Frequently Asked Questions

What is the IUPAC name of N-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide (CID 18472571) is N-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide is Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCC(C)CC4)cc2)CCO3)cc1.
What is the InChIKey of N-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?
The InChIKey is ZLDZRBUVALVJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O2/c1-23-4-10-26(11-5-23)27-12-17-32-29(20-27)21-28(18-19-37-32)33(36)34-30-13-8-25(9-14-30)22-35(3)31-15-6-24(2)7-16-31/h4-5,8-14,17,20-21,24,31H,6-7,15-16,18-19,22H2,1-3H3,(H,34,36).
What are the key properties of N-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?
N-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide has a molecular weight of 494.68 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 18472571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).