[4-[[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-1-methylimidazolidin-4-yl]methyl]phenyl]-phenylmethanone;hydrochloride

C32H32ClN3O3 — CID 72722538

IUPAC[4-[[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-1-methylimidazolidin-4-yl]methyl]phenyl]-phenylmethanone;hydrochloride
SMILESCOc1ccc(/N=C2\N(C)CC(Cc3ccc(C(=O)c4ccccc4)cc3)N2c2ccc(OC)cc2)cc1.Cl
InChIInChI=1S/C32H31N3O3.ClH/c1-34-22-28(21-23-9-11-25(12-10-23)31(36)24-7-5-4-6-8-24)35(27-15-19-30(38-3)20-16-27)32(34)33-26-13-17-29(37-2)18-14-26;/h4-20,28H,21-22H2,1-3H3;1H/b33-32+;
InChIKeyYDVACNCCGFSLBW-BQTTXISVSA-N
MW542.08 g/mol
LogP6.41
Rot. Bonds8

About [4-[[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-1-methylimidazolidin-4-yl]methyl]phenyl]-phenylmethanone;hydrochloride

[4-[[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-1-methylimidazolidin-4-yl]methyl]phenyl]-phenylmethanone;hydrochloride (PubChem CID 72722538) has the molecular formula C32H32ClN3O3 and a molecular weight of 542.08 g/mol. Its IUPAC name is [4-[[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-1-methylimidazolidin-4-yl]methyl]phenyl]-phenylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-[[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-1-methylimidazolidin-4-yl]methyl]phenyl]-phenylmethanone;hydrochloride
PubChem CID72722538
Molecular FormulaC32H32ClN3O3
Molecular Weight542.08 g/mol
Exact Mass541.21
IUPAC Name[4-[[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-1-methylimidazolidin-4-yl]methyl]phenyl]-phenylmethanone;hydrochloride
SMILESCOc1ccc(/N=C2\N(C)CC(Cc3ccc(C(=O)c4ccccc4)cc3)N2c2ccc(OC)cc2)cc1.Cl
InChIInChI=1S/C32H31N3O3.ClH/c1-34-22-28(21-23-9-11-25(12-10-23)31(36)24-7-5-4-6-8-24)35(27-15-19-30(38-3)20-16-27)32(34)33-26-13-17-29(37-2)18-14-26;/h4-20,28H,21-22H2,1-3H3;1H/b33-32+;
InChIKeyYDVACNCCGFSLBW-BQTTXISVSA-N
XLogP6.41
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.08
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-N,3-bis(4-methoxyphenyl)-1-methylimidazolidin-2-imine
CID 102106544
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-phenylmethanone
CID 71349008
[4-[[4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]-phenylmethanone
CID 87056027
3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid
CID 118903320
2-[2-hydroxy-1-[(4-methoxyphenyl)methyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-1-phenylethanone
CID 149450450
(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone
CID 67686863
[5-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-3-yl]-phenylmethanone
CID 3753267
2-(4-benzoylphenoxy)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 9202236
CID 11494152
CID 11494152
(2S,6R)-2,4-dibenzyl-6-[(4-methoxyphenyl)methyl]-1-phenylpiperazine
CID 102380045
4-[4-benzyl-3-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]benzoic acid
CID 57422389

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-1-methylimidazolidin-4-yl]methyl]phenyl]-phenylmethanone;hydrochloride?
The IUPAC name of [4-[[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-1-methylimidazolidin-4-yl]methyl]phenyl]-phenylmethanone;hydrochloride (CID 72722538) is [4-[[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-1-methylimidazolidin-4-yl]methyl]phenyl]-phenylmethanone;hydrochloride.
What is the SMILES notation for [4-[[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-1-methylimidazolidin-4-yl]methyl]phenyl]-phenylmethanone;hydrochloride?
The canonical SMILES for [4-[[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-1-methylimidazolidin-4-yl]methyl]phenyl]-phenylmethanone;hydrochloride is COc1ccc(/N=C2\N(C)CC(Cc3ccc(C(=O)c4ccccc4)cc3)N2c2ccc(OC)cc2)cc1.Cl.
What is the InChIKey of [4-[[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-1-methylimidazolidin-4-yl]methyl]phenyl]-phenylmethanone;hydrochloride?
The InChIKey is YDVACNCCGFSLBW-BQTTXISVSA-N. The full InChI is InChI=1S/C32H31N3O3.ClH/c1-34-22-28(21-23-9-11-25(12-10-23)31(36)24-7-5-4-6-8-24)35(27-15-19-30(38-3)20-16-27)32(34)33-26-13-17-29(37-2)18-14-26;/h4-20,28H,21-22H2,1-3H3;1H/b33-32+;.
What are the key properties of [4-[[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-1-methylimidazolidin-4-yl]methyl]phenyl]-phenylmethanone;hydrochloride?
[4-[[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-1-methylimidazolidin-4-yl]methyl]phenyl]-phenylmethanone;hydrochloride has a molecular weight of 542.08 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-1-methylimidazolidin-4-yl]methyl]phenyl]-phenylmethanone;hydrochloride is sourced from PubChem (CID 72722538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).