2-(2,3-dimethoxyphenyl)-2-[4-(2-methoxy-2-methylpropanoyl)piperazin-1-yl]-N'-(2-phenylethyl)ethanimidamide

C27H38N4O4 — CID 156796094

IUPAC2-(2,3-dimethoxyphenyl)-2-[4-(2-methoxy-2-methylpropanoyl)piperazin-1-yl]-N'-(2-phenylethyl)ethanimidamide
SMILESCOc1cccc(C(/C(N)=N/CCc2ccccc2)N2CCN(C(=O)C(C)(C)OC)CC2)c1OC
InChIInChI=1S/C27H38N4O4/c1-27(2,35-5)26(32)31-18-16-30(17-19-31)23(21-12-9-13-22(33-3)24(21)34-4)25(28)29-15-14-20-10-7-6-8-11-20/h6-13,23H,14-19H2,1-5H3,(H2,28,29)
InChIKeyDTHZVFXXBGICAC-UHFFFAOYSA-N
MW482.63 g/mol
LogP2.91
Rot. Bonds10

About 2-(2,3-dimethoxyphenyl)-2-[4-(2-methoxy-2-methylpropanoyl)piperazin-1-yl]-N'-(2-phenylethyl)ethanimidamide

2-(2,3-dimethoxyphenyl)-2-[4-(2-methoxy-2-methylpropanoyl)piperazin-1-yl]-N'-(2-phenylethyl)ethanimidamide (PubChem CID 156796094) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is 2-(2,3-dimethoxyphenyl)-2-[4-(2-methoxy-2-methylpropanoyl)piperazin-1-yl]-N'-(2-phenylethyl)ethanimidamide.

Molecular Properties

Compound Name2-(2,3-dimethoxyphenyl)-2-[4-(2-methoxy-2-methylpropanoyl)piperazin-1-yl]-N'-(2-phenylethyl)ethanimidamide
PubChem CID156796094
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Name2-(2,3-dimethoxyphenyl)-2-[4-(2-methoxy-2-methylpropanoyl)piperazin-1-yl]-N'-(2-phenylethyl)ethanimidamide
SMILESCOc1cccc(C(/C(N)=N/CCc2ccccc2)N2CCN(C(=O)C(C)(C)OC)CC2)c1OC
InChIInChI=1S/C27H38N4O4/c1-27(2,35-5)26(32)31-18-16-30(17-19-31)23(21-12-9-13-22(33-3)24(21)34-4)25(28)29-15-14-20-10-7-6-8-11-20/h6-13,23H,14-19H2,1-5H3,(H2,28,29)
InChIKeyDTHZVFXXBGICAC-UHFFFAOYSA-N
XLogP2.91
TPSA89.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 52.91
H-Bond Donors ≤ 51
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

diazene;2-(2,3-dimethoxyphenyl)-2-(3,3-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-N'-(2-phenylethyl)ethanimidamide
CID 156796292
2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid
CID 72889820
N-amino-N'-tert-butyl-2-(2,3-dimethoxyphenyl)-2-(4-phenylpiperidin-1-yl)ethanimidamide;ethane
CID 156796118
(E)-[1-(2,3-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-2-ylidene]hydrazine
CID 156796304
methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate
CID 25471955
N-amino-2-[4-[(Z)-1-amino-3-sulfanylideneprop-1-enyl]piperidin-1-yl]-2-(2,3-dimethoxyphenyl)-N-(2-phenylethyl)ethanimidamide
CID 156796120
1-adamantyl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 156506633
2-azabicyclo[2.1.1]hexan-2-yl-[4-[(2,3-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 156506370
(2S)-2-(2,3-dimethoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid
CID 97187301
2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid
CID 84747599
3-amino-3-(2,3-dimethoxyphenyl)propanamide
CID 43147937
1-(2,3-dimethoxyphenyl)-N-methyl-3-phenylpropan-1-amine
CID 105094223

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxyphenyl)-2-[4-(2-methoxy-2-methylpropanoyl)piperazin-1-yl]-N'-(2-phenylethyl)ethanimidamide?
The IUPAC name of 2-(2,3-dimethoxyphenyl)-2-[4-(2-methoxy-2-methylpropanoyl)piperazin-1-yl]-N'-(2-phenylethyl)ethanimidamide (CID 156796094) is 2-(2,3-dimethoxyphenyl)-2-[4-(2-methoxy-2-methylpropanoyl)piperazin-1-yl]-N'-(2-phenylethyl)ethanimidamide.
What is the SMILES notation for 2-(2,3-dimethoxyphenyl)-2-[4-(2-methoxy-2-methylpropanoyl)piperazin-1-yl]-N'-(2-phenylethyl)ethanimidamide?
The canonical SMILES for 2-(2,3-dimethoxyphenyl)-2-[4-(2-methoxy-2-methylpropanoyl)piperazin-1-yl]-N'-(2-phenylethyl)ethanimidamide is COc1cccc(C(/C(N)=N/CCc2ccccc2)N2CCN(C(=O)C(C)(C)OC)CC2)c1OC.
What is the InChIKey of 2-(2,3-dimethoxyphenyl)-2-[4-(2-methoxy-2-methylpropanoyl)piperazin-1-yl]-N'-(2-phenylethyl)ethanimidamide?
The InChIKey is DTHZVFXXBGICAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-27(2,35-5)26(32)31-18-16-30(17-19-31)23(21-12-9-13-22(33-3)24(21)34-4)25(28)29-15-14-20-10-7-6-8-11-20/h6-13,23H,14-19H2,1-5H3,(H2,28,29).
What are the key properties of 2-(2,3-dimethoxyphenyl)-2-[4-(2-methoxy-2-methylpropanoyl)piperazin-1-yl]-N'-(2-phenylethyl)ethanimidamide?
2-(2,3-dimethoxyphenyl)-2-[4-(2-methoxy-2-methylpropanoyl)piperazin-1-yl]-N'-(2-phenylethyl)ethanimidamide has a molecular weight of 482.63 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxyphenyl)-2-[4-(2-methoxy-2-methylpropanoyl)piperazin-1-yl]-N'-(2-phenylethyl)ethanimidamide is sourced from PubChem (CID 156796094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).