N-(4-carbamimidoylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide;hydrochloride

C25H24ClN3O2 — CID 22990217

IUPACN-(4-carbamimidoylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(=O)C2=Cc3cc(-c4ccc(C)cc4)ccc3OCC2)cc1
InChIInChI=1S/C25H23N3O2.ClH/c1-16-2-4-17(5-3-16)19-8-11-23-21(14-19)15-20(12-13-30-23)25(29)28-22-9-6-18(7-10-22)24(26)27;/h2-11,14-15H,12-13H2,1H3,(H3,26,27)(H,28,29);1H
InChIKeyBFNLELZDIHNZNK-UHFFFAOYSA-N
MW433.94 g/mol
LogP5.17
Rot. Bonds4

About N-(4-carbamimidoylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide;hydrochloride

N-(4-carbamimidoylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide;hydrochloride (PubChem CID 22990217) has the molecular formula C25H24ClN3O2 and a molecular weight of 433.94 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide;hydrochloride
PubChem CID22990217
Molecular FormulaC25H24ClN3O2
Molecular Weight433.94 g/mol
Exact Mass433.16
IUPAC NameN-(4-carbamimidoylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(NC(=O)C2=Cc3cc(-c4ccc(C)cc4)ccc3OCC2)cc1
InChIInChI=1S/C25H23N3O2.ClH/c1-16-2-4-17(5-3-16)19-8-11-23-21(14-19)15-20(12-13-30-23)25(29)28-22-9-6-18(7-10-22)24(26)27;/h2-11,14-15H,12-13H2,1H3,(H3,26,27)(H,28,29);1H
InChIKeyBFNLELZDIHNZNK-UHFFFAOYSA-N
XLogP5.17
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472541
7-(4-methylphenyl)-N-[4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472398
N-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472447
N-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472529
N-[4-[(butan-2-ylamino)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 54111254
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-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide iodide
CID 10627515
7-(4-methylphenyl)-N-[4-[[methyl(thian-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 3013433
N-[4-[(4-amino-3,4-dimethylthian-2-yl)methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 54385937
N-(4-diethylphosphoryl-2-methylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 69353942
[4-[[7-(4-ethylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 18472354
7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472194

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide;hydrochloride?
The IUPAC name of N-(4-carbamimidoylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide;hydrochloride (CID 22990217) is N-(4-carbamimidoylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide;hydrochloride?
The canonical SMILES for N-(4-carbamimidoylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(NC(=O)C2=Cc3cc(-c4ccc(C)cc4)ccc3OCC2)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide;hydrochloride?
The InChIKey is BFNLELZDIHNZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2.ClH/c1-16-2-4-17(5-3-16)19-8-11-23-21(14-19)15-20(12-13-30-23)25(29)28-22-9-6-18(7-10-22)24(26)27;/h2-11,14-15H,12-13H2,1H3,(H3,26,27)(H,28,29);1H.
What are the key properties of N-(4-carbamimidoylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide;hydrochloride?
N-(4-carbamimidoylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide;hydrochloride has a molecular weight of 433.94 g/mol, XLogP of 5.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide;hydrochloride is sourced from PubChem (CID 22990217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).