7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide

C32H36N2O3 — CID 18472194

IUPAC7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESCCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCO3)cc1
InChIInChI=1S/C32H36N2O3/c1-3-23-4-8-25(9-5-23)26-10-13-31-28(20-26)21-27(14-19-37-31)32(35)33-29-11-6-24(7-12-29)22-34(2)30-15-17-36-18-16-30/h4-13,20-21,30H,3,14-19,22H2,1-2H3,(H,33,35)
InChIKeyLNSVGCOYETZBLD-UHFFFAOYSA-N
MW496.65 g/mol
LogP6.33
Rot. Bonds7

About 7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide

7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide (PubChem CID 18472194) has the molecular formula C32H36N2O3 and a molecular weight of 496.65 g/mol. Its IUPAC name is 7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound Name7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
PubChem CID18472194
Molecular FormulaC32H36N2O3
Molecular Weight496.65 g/mol
Exact Mass496.27
IUPAC Name7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESCCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCO3)cc1
InChIInChI=1S/C32H36N2O3/c1-3-23-4-8-25(9-5-23)26-10-13-31-28(20-26)21-27(14-19-37-31)32(35)33-29-11-6-24(7-12-29)22-34(2)30-15-17-36-18-16-30/h4-13,20-21,30H,3,14-19,22H2,1-2H3,(H,33,35)
InChIKeyLNSVGCOYETZBLD-UHFFFAOYSA-N
XLogP6.33
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[4-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472571
7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 3013433
[4-[[7-(4-ethylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 18472354
7-(4-ethylphenyl)-1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
CID 18472525
(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
(5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide
CID 142820571
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
1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzazepine-4-carboxamide
CID 3009401
1-formyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzazepine-4-carboxamide
CID 18472670
N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propoxyphenyl)-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide
CID 3009392
N-methyl-N-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepin-4-yl]methylamino]phenyl]methyl]oxan-4-amine
CID 70024138

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide?
The IUPAC name of 7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide (CID 18472194) is 7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for 7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for 7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide is CCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCO3)cc1.
What is the InChIKey of 7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide?
The InChIKey is LNSVGCOYETZBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O3/c1-3-23-4-8-25(9-5-23)26-10-13-31-28(20-26)21-27(14-19-37-31)32(35)33-29-11-6-24(7-12-29)22-34(2)30-15-17-36-18-16-30/h4-13,20-21,30H,3,14-19,22H2,1-2H3,(H,33,35).
What are the key properties of 7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide?
7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide has a molecular weight of 496.65 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 18472194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).