N-amino-N'-tert-butyl-2-(2,3-dimethoxyphenyl)-2-(4-phenylpiperidin-1-yl)ethanimidamide;ethane

C27H42N4O2 — CID 156796118

IUPACN-amino-N'-tert-butyl-2-(2,3-dimethoxyphenyl)-2-(4-phenylpiperidin-1-yl)ethanimidamide;ethane
SMILESCC.COc1cccc(C(/C(=N/C(C)(C)C)NN)N2CCC(c3ccccc3)CC2)c1OC
InChIInChI=1S/C25H36N4O2.C2H6/c1-25(2,3)27-24(28-26)22(20-12-9-13-21(30-4)23(20)31-5)29-16-14-19(15-17-29)18-10-7-6-8-11-18;1-2/h6-13,19,22H,14-17,26H2,1-5H3,(H,27,28);1-2H3
InChIKeyYAOGCPLLZZUSLC-UHFFFAOYSA-N
MW454.66 g/mol
LogP5.31
Rot. Bonds6

About N-amino-N'-tert-butyl-2-(2,3-dimethoxyphenyl)-2-(4-phenylpiperidin-1-yl)ethanimidamide;ethane

N-amino-N'-tert-butyl-2-(2,3-dimethoxyphenyl)-2-(4-phenylpiperidin-1-yl)ethanimidamide;ethane (PubChem CID 156796118) has the molecular formula C27H42N4O2 and a molecular weight of 454.66 g/mol. Its IUPAC name is N-amino-N'-tert-butyl-2-(2,3-dimethoxyphenyl)-2-(4-phenylpiperidin-1-yl)ethanimidamide;ethane.

Molecular Properties

Compound NameN-amino-N'-tert-butyl-2-(2,3-dimethoxyphenyl)-2-(4-phenylpiperidin-1-yl)ethanimidamide;ethane
PubChem CID156796118
Molecular FormulaC27H42N4O2
Molecular Weight454.66 g/mol
Exact Mass454.33
IUPAC NameN-amino-N'-tert-butyl-2-(2,3-dimethoxyphenyl)-2-(4-phenylpiperidin-1-yl)ethanimidamide;ethane
SMILESCC.COc1cccc(C(/C(=N/C(C)(C)C)NN)N2CCC(c3ccccc3)CC2)c1OC
InChIInChI=1S/C25H36N4O2.C2H6/c1-25(2,3)27-24(28-26)22(20-12-9-13-21(30-4)23(20)31-5)29-16-14-19(15-17-29)18-10-7-6-8-11-18;1-2/h6-13,19,22H,14-17,26H2,1-5H3,(H,27,28);1-2H3
InChIKeyYAOGCPLLZZUSLC-UHFFFAOYSA-N
XLogP5.31
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-[1-(2,3-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-2-ylidene]hydrazine
CID 156796304
2-(2,3-dimethoxyphenyl)-N-imino-2-(4-phenylpiperidin-1-yl)ethanimidamide;formic acid;(1-methylpyrrolidin-3-yl)methanamine
CID 156796274
5-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-3-(2-phenylethyl)-1,2,4-oxadiazole
CID 156796129
(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
(2R)-2-(2,3-dimethoxy-5-methylphenyl)-2-(4-pyridin-4-ylpiperidin-1-yl)acetic acid
CID 97268824
3-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-5-(2-phenylethyl)-1,2,4-thiadiazole
CID 156796121
2-(2,3-dimethoxyphenyl)-2-[4-(2-methoxy-2-methylpropanoyl)piperazin-1-yl]-N'-(2-phenylethyl)ethanimidamide
CID 156796094
2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid
CID 72889820
N-amino-2-[4-[(Z)-1-amino-3-sulfanylideneprop-1-enyl]piperidin-1-yl]-2-(2,3-dimethoxyphenyl)-N-(2-phenylethyl)ethanimidamide
CID 156796120
(1R,2S)-2-amino-1-cyclopentyl-2-(2,3-dimethoxyphenyl)ethanol
CID 171162145
[(2-methoxyphenyl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]hydrazine
CID 105265688

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-tert-butyl-2-(2,3-dimethoxyphenyl)-2-(4-phenylpiperidin-1-yl)ethanimidamide;ethane?
The IUPAC name of N-amino-N'-tert-butyl-2-(2,3-dimethoxyphenyl)-2-(4-phenylpiperidin-1-yl)ethanimidamide;ethane (CID 156796118) is N-amino-N'-tert-butyl-2-(2,3-dimethoxyphenyl)-2-(4-phenylpiperidin-1-yl)ethanimidamide;ethane.
What is the SMILES notation for N-amino-N'-tert-butyl-2-(2,3-dimethoxyphenyl)-2-(4-phenylpiperidin-1-yl)ethanimidamide;ethane?
The canonical SMILES for N-amino-N'-tert-butyl-2-(2,3-dimethoxyphenyl)-2-(4-phenylpiperidin-1-yl)ethanimidamide;ethane is CC.COc1cccc(C(/C(=N/C(C)(C)C)NN)N2CCC(c3ccccc3)CC2)c1OC.
What is the InChIKey of N-amino-N'-tert-butyl-2-(2,3-dimethoxyphenyl)-2-(4-phenylpiperidin-1-yl)ethanimidamide;ethane?
The InChIKey is YAOGCPLLZZUSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2.C2H6/c1-25(2,3)27-24(28-26)22(20-12-9-13-21(30-4)23(20)31-5)29-16-14-19(15-17-29)18-10-7-6-8-11-18;1-2/h6-13,19,22H,14-17,26H2,1-5H3,(H,27,28);1-2H3.
What are the key properties of N-amino-N'-tert-butyl-2-(2,3-dimethoxyphenyl)-2-(4-phenylpiperidin-1-yl)ethanimidamide;ethane?
N-amino-N'-tert-butyl-2-(2,3-dimethoxyphenyl)-2-(4-phenylpiperidin-1-yl)ethanimidamide;ethane has a molecular weight of 454.66 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-tert-butyl-2-(2,3-dimethoxyphenyl)-2-(4-phenylpiperidin-1-yl)ethanimidamide;ethane is sourced from PubChem (CID 156796118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).