N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]aniline;propane

C25H39N5S — CID 145239215

IUPACN-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]aniline;propane
SMILESC=C(NN)c1ccc(CN(SCCN2CCN(C)CC2)c2ccccc2)cc1.CCC
InChIInChI=1S/C22H31N5S.C3H8/c1-19(24-23)21-10-8-20(9-11-21)18-27(22-6-4-3-5-7-22)28-17-16-26-14-12-25(2)13-15-26;1-3-2/h3-11,24H,1,12-18,23H2,2H3;3H2,1-2H3
InChIKeyIZGPBEGRRBEWAK-UHFFFAOYSA-N
MW441.69 g/mol
LogP4.44
Rot. Bonds9

About N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]aniline;propane

N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]aniline;propane (PubChem CID 145239215) has the molecular formula C25H39N5S and a molecular weight of 441.69 g/mol. Its IUPAC name is N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]aniline;propane.

Molecular Properties

Compound NameN-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]aniline;propane
PubChem CID145239215
Molecular FormulaC25H39N5S
Molecular Weight441.69 g/mol
Exact Mass441.29
IUPAC NameN-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]aniline;propane
SMILESC=C(NN)c1ccc(CN(SCCN2CCN(C)CC2)c2ccccc2)cc1.CCC
InChIInChI=1S/C22H31N5S.C3H8/c1-19(24-23)21-10-8-20(9-11-21)18-27(22-6-4-3-5-7-22)28-17-16-26-14-12-25(2)13-15-26;1-3-2/h3-11,24H,1,12-18,23H2,2H3;3H2,1-2H3
InChIKeyIZGPBEGRRBEWAK-UHFFFAOYSA-N
XLogP4.44
TPSA47.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.69
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethylsulfanyl]aniline
CID 145239356
N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-(1-phenylethenylamino)phenyl]acetamide
CID 145030171
2-amino-1-[4-[(N-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]sulfamoyl]anilino)methyl]phenyl]ethanone
CID 159567099
N-methyl-3-(4-methylpiperazin-1-yl)-N-phenylpropanamide
CID 110856844
2-[benzyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethanol
CID 82853015
1-methyl-4-[(4-prop-1-en-2-ylphenyl)methyl]piperazine
CID 145147201
N-benzyl-N-[2-(4-methylpiperazin-1-yl)ethyl]methanesulfonamide
CID 110670077
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
N-benzyl-N-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 57062888
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
CID 176885467
CID 176885467
3-(4-acetylpiperazin-1-yl)-N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylpropane-1-sulfonamide
CID 160635120

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]aniline;propane?
The IUPAC name of N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]aniline;propane (CID 145239215) is N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]aniline;propane.
What is the SMILES notation for N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]aniline;propane?
The canonical SMILES for N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]aniline;propane is C=C(NN)c1ccc(CN(SCCN2CCN(C)CC2)c2ccccc2)cc1.CCC.
What is the InChIKey of N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]aniline;propane?
The InChIKey is IZGPBEGRRBEWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5S.C3H8/c1-19(24-23)21-10-8-20(9-11-21)18-27(22-6-4-3-5-7-22)28-17-16-26-14-12-25(2)13-15-26;1-3-2/h3-11,24H,1,12-18,23H2,2H3;3H2,1-2H3.
What are the key properties of N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]aniline;propane?
N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]aniline;propane has a molecular weight of 441.69 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-hydrazinylethenyl)phenyl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]aniline;propane is sourced from PubChem (CID 145239215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).