3-[4-[(benzylamino)methoxymethyl]phenyl]-5,5-dimethylcyclohex-2-en-1-one;molecular hydrogen

C23H29NO2 — CID 142400943

IUPAC3-[4-[(benzylamino)methoxymethyl]phenyl]-5,5-dimethylcyclohex-2-en-1-one;molecular hydrogen
SMILESCC1(C)CC(=O)C=C(c2ccc(COCNCc3ccccc3)cc2)C1.[H][H]
InChIInChI=1S/C23H27NO2.H2/c1-23(2)13-21(12-22(25)14-23)20-10-8-19(9-11-20)16-26-17-24-15-18-6-4-3-5-7-18;/h3-12,24H,13-17H2,1-2H3;1H
InChIKeyQVQNZBBSYSMCRM-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.97
Rot. Bonds7

About 3-[4-[(benzylamino)methoxymethyl]phenyl]-5,5-dimethylcyclohex-2-en-1-one;molecular hydrogen

3-[4-[(benzylamino)methoxymethyl]phenyl]-5,5-dimethylcyclohex-2-en-1-one;molecular hydrogen (PubChem CID 142400943) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 3-[4-[(benzylamino)methoxymethyl]phenyl]-5,5-dimethylcyclohex-2-en-1-one;molecular hydrogen.

Molecular Properties

Compound Name3-[4-[(benzylamino)methoxymethyl]phenyl]-5,5-dimethylcyclohex-2-en-1-one;molecular hydrogen
PubChem CID142400943
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name3-[4-[(benzylamino)methoxymethyl]phenyl]-5,5-dimethylcyclohex-2-en-1-one;molecular hydrogen
SMILESCC1(C)CC(=O)C=C(c2ccc(COCNCc3ccccc3)cc2)C1.[H][H]
InChIInChI=1S/C23H27NO2.H2/c1-23(2)13-21(12-22(25)14-23)20-10-8-19(9-11-20)16-26-17-24-15-18-6-4-3-5-7-18;/h3-12,24H,13-17H2,1-2H3;1H
InChIKeyQVQNZBBSYSMCRM-UHFFFAOYSA-N
XLogP4.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-{4-[(methylamino)carbonyl]benzyl}carbamate
CID 1480002
Ethyl 4-{[(4-methylbenzyl)amino]methyl}benzoate
CID 5019647
Ethyl 4-[(benzylamino)methyl]benzoate
CID 5053991
Methyl 4-((benzylamino)methyl)benzoate
CID 28435578
Methyl 4-{[(2,2-diphenylpent-4-en-1-yl)amino]methyl}benzoate
CID 16724360
Ethyl 4-[3-(benzylamino)-3-methylbutyl]benzoate
CID 138685105
Dimethyl 4,4'-[azanediylbis(methylene)]dibenzoate
CID 18987509
methyl 4-[(E)-2-methyl-1-(methylamino)-3-phenylprop-2-enyl]benzoate
CID 11323897
methyl 4-[(E)-2-methyl-1-(methylamino)-3-phenylpent-2-enyl]benzoate
CID 11359204
benzyl N-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 11462941
benzyl N-[(2-oxocyclohexyl)-phenylmethyl]carbamate
CID 14688339
N-(methoxy(p-tolyl)methyl)benzamide
CID 56590583

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(benzylamino)methoxymethyl]phenyl]-5,5-dimethylcyclohex-2-en-1-one;molecular hydrogen?
The IUPAC name of 3-[4-[(benzylamino)methoxymethyl]phenyl]-5,5-dimethylcyclohex-2-en-1-one;molecular hydrogen (CID 142400943) is 3-[4-[(benzylamino)methoxymethyl]phenyl]-5,5-dimethylcyclohex-2-en-1-one;molecular hydrogen.
What is the SMILES notation for 3-[4-[(benzylamino)methoxymethyl]phenyl]-5,5-dimethylcyclohex-2-en-1-one;molecular hydrogen?
The canonical SMILES for 3-[4-[(benzylamino)methoxymethyl]phenyl]-5,5-dimethylcyclohex-2-en-1-one;molecular hydrogen is CC1(C)CC(=O)C=C(c2ccc(COCNCc3ccccc3)cc2)C1.[H][H].
What is the InChIKey of 3-[4-[(benzylamino)methoxymethyl]phenyl]-5,5-dimethylcyclohex-2-en-1-one;molecular hydrogen?
The InChIKey is QVQNZBBSYSMCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2.H2/c1-23(2)13-21(12-22(25)14-23)20-10-8-19(9-11-20)16-26-17-24-15-18-6-4-3-5-7-18;/h3-12,24H,13-17H2,1-2H3;1H.
What are the key properties of 3-[4-[(benzylamino)methoxymethyl]phenyl]-5,5-dimethylcyclohex-2-en-1-one;molecular hydrogen?
3-[4-[(benzylamino)methoxymethyl]phenyl]-5,5-dimethylcyclohex-2-en-1-one;molecular hydrogen has a molecular weight of 351.49 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(benzylamino)methoxymethyl]phenyl]-5,5-dimethylcyclohex-2-en-1-one;molecular hydrogen is sourced from PubChem (CID 142400943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).