benzyl N-[1-(3,4-dimethoxyphenyl)-2-methoxypropan-2-yl]-2-oxo-2-phenylethanimidate

C27H29NO5 — CID 70511160

IUPACbenzyl N-[1-(3,4-dimethoxyphenyl)-2-methoxypropan-2-yl]-2-oxo-2-phenylethanimidate
SMILESCOc1ccc(CC(C)(N=C(OCc2ccccc2)C(=O)c2ccccc2)OC)cc1OC
InChIInChI=1S/C27H29NO5/c1-27(32-4,18-21-15-16-23(30-2)24(17-21)31-3)28-26(25(29)22-13-9-6-10-14-22)33-19-20-11-7-5-8-12-20/h5-17H,18-19H2,1-4H3
InChIKeyDXUNZNWAQMRCPK-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.11
Rot. Bonds10

About benzyl N-[1-(3,4-dimethoxyphenyl)-2-methoxypropan-2-yl]-2-oxo-2-phenylethanimidate

benzyl N-[1-(3,4-dimethoxyphenyl)-2-methoxypropan-2-yl]-2-oxo-2-phenylethanimidate (PubChem CID 70511160) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is benzyl N-[1-(3,4-dimethoxyphenyl)-2-methoxypropan-2-yl]-2-oxo-2-phenylethanimidate.

Molecular Properties

Compound Namebenzyl N-[1-(3,4-dimethoxyphenyl)-2-methoxypropan-2-yl]-2-oxo-2-phenylethanimidate
PubChem CID70511160
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Namebenzyl N-[1-(3,4-dimethoxyphenyl)-2-methoxypropan-2-yl]-2-oxo-2-phenylethanimidate
SMILESCOc1ccc(CC(C)(N=C(OCc2ccccc2)C(=O)c2ccccc2)OC)cc1OC
InChIInChI=1S/C27H29NO5/c1-27(32-4,18-21-15-16-23(30-2)24(17-21)31-3)28-26(25(29)22-13-9-6-10-14-22)33-19-20-11-7-5-8-12-20/h5-17H,18-19H2,1-4H3
InChIKeyDXUNZNWAQMRCPK-UHFFFAOYSA-N
XLogP5.11
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(3,4-dimethoxyphenyl)-2-methyl-3-phenylmethoxypropan-2-amine
CID 12926482
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
pentan-3-yl (2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
CID 71665204
2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride
CID 154832939
(2E)-2-[(3,4-dimethoxyphenyl)methoxyimino]-1-phenylethanone
CID 141270318
3-(3-methoxy-4-phenylmethoxyphenyl)propanamide
CID 18442581
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
(NZ)-N-[2-(3,4-dimethoxyphenyl)-1-phenylethylidene]hydroxylamine
CID 134924868
2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973824
2-amino-2-benzyl-1-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-1-one
CID 22019759
(2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;1-phenylethanamine
CID 70584802
1-amino-3-(3,4-dimethoxyphenyl)-2-phenylpropan-2-ol
CID 57223105

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(3,4-dimethoxyphenyl)-2-methoxypropan-2-yl]-2-oxo-2-phenylethanimidate?
The IUPAC name of benzyl N-[1-(3,4-dimethoxyphenyl)-2-methoxypropan-2-yl]-2-oxo-2-phenylethanimidate (CID 70511160) is benzyl N-[1-(3,4-dimethoxyphenyl)-2-methoxypropan-2-yl]-2-oxo-2-phenylethanimidate.
What is the SMILES notation for benzyl N-[1-(3,4-dimethoxyphenyl)-2-methoxypropan-2-yl]-2-oxo-2-phenylethanimidate?
The canonical SMILES for benzyl N-[1-(3,4-dimethoxyphenyl)-2-methoxypropan-2-yl]-2-oxo-2-phenylethanimidate is COc1ccc(CC(C)(N=C(OCc2ccccc2)C(=O)c2ccccc2)OC)cc1OC.
What is the InChIKey of benzyl N-[1-(3,4-dimethoxyphenyl)-2-methoxypropan-2-yl]-2-oxo-2-phenylethanimidate?
The InChIKey is DXUNZNWAQMRCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-27(32-4,18-21-15-16-23(30-2)24(17-21)31-3)28-26(25(29)22-13-9-6-10-14-22)33-19-20-11-7-5-8-12-20/h5-17H,18-19H2,1-4H3.
What are the key properties of benzyl N-[1-(3,4-dimethoxyphenyl)-2-methoxypropan-2-yl]-2-oxo-2-phenylethanimidate?
benzyl N-[1-(3,4-dimethoxyphenyl)-2-methoxypropan-2-yl]-2-oxo-2-phenylethanimidate has a molecular weight of 447.53 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(3,4-dimethoxyphenyl)-2-methoxypropan-2-yl]-2-oxo-2-phenylethanimidate is sourced from PubChem (CID 70511160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).