N-amino-2-[4-[(Z)-1-amino-3-sulfanylideneprop-1-enyl]piperidin-1-yl]-2-(2,3-dimethoxyphenyl)-N-(2-phenylethyl)ethanimidamide

C26H35N5O2S — CID 156796120

IUPACN-amino-2-[4-[(Z)-1-amino-3-sulfanylideneprop-1-enyl]piperidin-1-yl]-2-(2,3-dimethoxyphenyl)-N-(2-phenylethyl)ethanimidamide
SMILES[H]/N=C(/C(c1cccc(OC)c1OC)N1CCC(/C(N)=C/C=S)CC1)N(N)CCc1ccccc1
InChIInChI=1S/C26H35N5O2S/c1-32-23-10-6-9-21(25(23)33-2)24(30-15-12-20(13-16-30)22(27)14-18-34)26(28)31(29)17-11-19-7-4-3-5-8-19/h3-10,14,18,20,24,28H,11-13,15-17,27,29H2,1-2H3/b22-14-,28-26-
InChIKeyHRQFDSSNQKRJLG-XTNYINNTSA-N
MW481.67 g/mol
LogP3.69
Rot. Bonds10

About N-amino-2-[4-[(Z)-1-amino-3-sulfanylideneprop-1-enyl]piperidin-1-yl]-2-(2,3-dimethoxyphenyl)-N-(2-phenylethyl)ethanimidamide

N-amino-2-[4-[(Z)-1-amino-3-sulfanylideneprop-1-enyl]piperidin-1-yl]-2-(2,3-dimethoxyphenyl)-N-(2-phenylethyl)ethanimidamide (PubChem CID 156796120) has the molecular formula C26H35N5O2S and a molecular weight of 481.67 g/mol. Its IUPAC name is N-amino-2-[4-[(Z)-1-amino-3-sulfanylideneprop-1-enyl]piperidin-1-yl]-2-(2,3-dimethoxyphenyl)-N-(2-phenylethyl)ethanimidamide.

Molecular Properties

Compound NameN-amino-2-[4-[(Z)-1-amino-3-sulfanylideneprop-1-enyl]piperidin-1-yl]-2-(2,3-dimethoxyphenyl)-N-(2-phenylethyl)ethanimidamide
PubChem CID156796120
Molecular FormulaC26H35N5O2S
Molecular Weight481.67 g/mol
Exact Mass481.25
IUPAC NameN-amino-2-[4-[(Z)-1-amino-3-sulfanylideneprop-1-enyl]piperidin-1-yl]-2-(2,3-dimethoxyphenyl)-N-(2-phenylethyl)ethanimidamide
SMILES[H]/N=C(/C(c1cccc(OC)c1OC)N1CCC(/C(N)=C/C=S)CC1)N(N)CCc1ccccc1
InChIInChI=1S/C26H35N5O2S/c1-32-23-10-6-9-21(25(23)33-2)24(30-15-12-20(13-16-30)22(27)14-18-34)26(28)31(29)17-11-19-7-4-3-5-8-19/h3-10,14,18,20,24,28H,11-13,15-17,27,29H2,1-2H3/b22-14-,28-26-
InChIKeyHRQFDSSNQKRJLG-XTNYINNTSA-N
XLogP3.69
TPSA100.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.67
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-2-[4-(2-methoxy-2-methylpropanoyl)piperazin-1-yl]-N'-(2-phenylethyl)ethanimidamide
CID 156796094
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-(2,3-dimethoxyphenyl)-N-imino-2-(4-phenylpiperidin-1-yl)ethanimidamide;formic acid;(1-methylpyrrolidin-3-yl)methanamine
CID 156796274
N,N'-diamino-2-(2,3-dimethoxyphenyl)-N-(2-phenylethyl)ethanimidamide
CID 156522412
N-amino-N'-tert-butyl-2-(2,3-dimethoxyphenyl)-2-(4-phenylpiperidin-1-yl)ethanimidamide;ethane
CID 156796118
5-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-3-(2-phenylethyl)-1,2,4-oxadiazole
CID 156796129
(2,6-dimethoxyphenyl) 2-[methyl(2-phenylethyl)amino]propanoate
CID 57296418
(2S)-2-(2,3-dimethoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid
CID 97187301
3-[(2,3-dimethoxyphenyl)-(4-phenylpiperidin-1-yl)methyl]-5-(2-phenylethyl)-1,2,4-thiadiazole
CID 156796121
1-[(2,3-dimethoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxylic acid
CID 3949062
1-[(2,3-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3600739

Frequently Asked Questions

What is the IUPAC name of N-amino-2-[4-[(Z)-1-amino-3-sulfanylideneprop-1-enyl]piperidin-1-yl]-2-(2,3-dimethoxyphenyl)-N-(2-phenylethyl)ethanimidamide?
The IUPAC name of N-amino-2-[4-[(Z)-1-amino-3-sulfanylideneprop-1-enyl]piperidin-1-yl]-2-(2,3-dimethoxyphenyl)-N-(2-phenylethyl)ethanimidamide (CID 156796120) is N-amino-2-[4-[(Z)-1-amino-3-sulfanylideneprop-1-enyl]piperidin-1-yl]-2-(2,3-dimethoxyphenyl)-N-(2-phenylethyl)ethanimidamide.
What is the SMILES notation for N-amino-2-[4-[(Z)-1-amino-3-sulfanylideneprop-1-enyl]piperidin-1-yl]-2-(2,3-dimethoxyphenyl)-N-(2-phenylethyl)ethanimidamide?
The canonical SMILES for N-amino-2-[4-[(Z)-1-amino-3-sulfanylideneprop-1-enyl]piperidin-1-yl]-2-(2,3-dimethoxyphenyl)-N-(2-phenylethyl)ethanimidamide is [H]/N=C(/C(c1cccc(OC)c1OC)N1CCC(/C(N)=C/C=S)CC1)N(N)CCc1ccccc1.
What is the InChIKey of N-amino-2-[4-[(Z)-1-amino-3-sulfanylideneprop-1-enyl]piperidin-1-yl]-2-(2,3-dimethoxyphenyl)-N-(2-phenylethyl)ethanimidamide?
The InChIKey is HRQFDSSNQKRJLG-XTNYINNTSA-N. The full InChI is InChI=1S/C26H35N5O2S/c1-32-23-10-6-9-21(25(23)33-2)24(30-15-12-20(13-16-30)22(27)14-18-34)26(28)31(29)17-11-19-7-4-3-5-8-19/h3-10,14,18,20,24,28H,11-13,15-17,27,29H2,1-2H3/b22-14-,28-26-.
What are the key properties of N-amino-2-[4-[(Z)-1-amino-3-sulfanylideneprop-1-enyl]piperidin-1-yl]-2-(2,3-dimethoxyphenyl)-N-(2-phenylethyl)ethanimidamide?
N-amino-2-[4-[(Z)-1-amino-3-sulfanylideneprop-1-enyl]piperidin-1-yl]-2-(2,3-dimethoxyphenyl)-N-(2-phenylethyl)ethanimidamide has a molecular weight of 481.67 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-2-[4-[(Z)-1-amino-3-sulfanylideneprop-1-enyl]piperidin-1-yl]-2-(2,3-dimethoxyphenyl)-N-(2-phenylethyl)ethanimidamide is sourced from PubChem (CID 156796120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).