[4-[(8,9-dihydro-7H-benzo[7]annulene-6-carbonylamino)methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride

C27H35ClN2O2 — CID 25265996

IUPAC[4-[(8,9-dihydro-7H-benzo[7]annulene-6-carbonylamino)methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride
SMILESC[N+](C)(Cc1ccc(CNC(=O)C2=Cc3ccccc3CCC2)cc1)C1CCOCC1.[Cl-]
InChIInChI=1S/C27H34N2O2.ClH/c1-29(2,26-14-16-31-17-15-26)20-22-12-10-21(11-13-22)19-28-27(30)25-9-5-8-23-6-3-4-7-24(23)18-25;/h3-4,6-7,10-13,18,26H,5,8-9,14-17,19-20H2,1-2H3;1H
InChIKeyVBIXDIMGSJCBFQ-UHFFFAOYSA-N
MW455.04 g/mol
LogP1.48
Rot. Bonds6

About [4-[(8,9-dihydro-7H-benzo[7]annulene-6-carbonylamino)methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride

[4-[(8,9-dihydro-7H-benzo[7]annulene-6-carbonylamino)methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride (PubChem CID 25265996) has the molecular formula C27H35ClN2O2 and a molecular weight of 455.04 g/mol. Its IUPAC name is [4-[(8,9-dihydro-7H-benzo[7]annulene-6-carbonylamino)methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride.

Molecular Properties

Compound Name[4-[(8,9-dihydro-7H-benzo[7]annulene-6-carbonylamino)methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride
PubChem CID25265996
Molecular FormulaC27H35ClN2O2
Molecular Weight455.04 g/mol
Exact Mass454.24
IUPAC Name[4-[(8,9-dihydro-7H-benzo[7]annulene-6-carbonylamino)methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride
SMILESC[N+](C)(Cc1ccc(CNC(=O)C2=Cc3ccccc3CCC2)cc1)C1CCOCC1.[Cl-]
InChIInChI=1S/C27H34N2O2.ClH/c1-29(2,26-14-16-31-17-15-26)20-22-12-10-21(11-13-22)19-28-27(30)25-9-5-8-23-6-3-4-7-24(23)18-25;/h3-4,6-7,10-13,18,26H,5,8-9,14-17,19-20H2,1-2H3;1H
InChIKeyVBIXDIMGSJCBFQ-UHFFFAOYSA-N
XLogP1.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.04
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [4-[(8,9-dihydro-7H-benzo[7]annulene-6-carbonylamino)methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride with MolForge

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Related Compounds

[4-[[7-(4-ethylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 18472354
[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride
CID 25267735
[4-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 25267736
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-3,4-dihydronaphthalene-2-carboxamide
CID 90131501
[4-[[(3-bromobenzoyl)amino]methyl]phenyl]methyl-cyclohexyl-dimethylazanium
CID 25267734
dimethyl-[[4-[[3-(4-methylphenyl)benzoyl]amino]phenyl]methyl]-(oxan-4-yl)azanium iodide
CID 118914134
[4-[(6-bromo-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-cyclohexyl-dimethylazanium;[4-[(6-chloro-2H-chromene-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 159502297
[4-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 25266330
(5E)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-3-(4-methylphenyl)-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxamide
CID 142820571
[4-[[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
CID 42632890
cyclohexyl-[[4-[(6,8-dichloro-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;cyclohexyl-[[4-[(6-methoxy-2H-chromene-3-carbonyl)amino]phenyl]methyl]-dimethylazanium;dimethyl-[[4-[(6-methyl-2H-chromene-3-carbonyl)amino]phenyl]methyl]-(oxan-4-yl)azanium
CID 160524959
3-benzyl-1-methyl-1-(oxan-4-yl)urea
CID 103717227

Frequently Asked Questions

What is the IUPAC name of [4-[(8,9-dihydro-7H-benzo[7]annulene-6-carbonylamino)methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride?
The IUPAC name of [4-[(8,9-dihydro-7H-benzo[7]annulene-6-carbonylamino)methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride (CID 25265996) is [4-[(8,9-dihydro-7H-benzo[7]annulene-6-carbonylamino)methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride.
What is the SMILES notation for [4-[(8,9-dihydro-7H-benzo[7]annulene-6-carbonylamino)methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride?
The canonical SMILES for [4-[(8,9-dihydro-7H-benzo[7]annulene-6-carbonylamino)methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride is C[N+](C)(Cc1ccc(CNC(=O)C2=Cc3ccccc3CCC2)cc1)C1CCOCC1.[Cl-].
What is the InChIKey of [4-[(8,9-dihydro-7H-benzo[7]annulene-6-carbonylamino)methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride?
The InChIKey is VBIXDIMGSJCBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2.ClH/c1-29(2,26-14-16-31-17-15-26)20-22-12-10-21(11-13-22)19-28-27(30)25-9-5-8-23-6-3-4-7-24(23)18-25;/h3-4,6-7,10-13,18,26H,5,8-9,14-17,19-20H2,1-2H3;1H.
What are the key properties of [4-[(8,9-dihydro-7H-benzo[7]annulene-6-carbonylamino)methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride?
[4-[(8,9-dihydro-7H-benzo[7]annulene-6-carbonylamino)methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride has a molecular weight of 455.04 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(8,9-dihydro-7H-benzo[7]annulene-6-carbonylamino)methyl]phenyl]methyl-dimethyl-(oxan-4-yl)azanium chloride is sourced from PubChem (CID 25265996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).