2-[1-(methylamino)ethenylsulfanyl]-3-[4-[3-[methyl(pyridin-2-yl)amino]propyl]phenyl]propanal

C21H27N3OS — CID 153333964

IUPAC2-[1-(methylamino)ethenylsulfanyl]-3-[4-[3-[methyl(pyridin-2-yl)amino]propyl]phenyl]propanal
SMILESC=C(NC)SC(C=O)Cc1ccc(CCCN(C)c2ccccn2)cc1
InChIInChI=1S/C21H27N3OS/c1-17(22-2)26-20(16-25)15-19-11-9-18(10-12-19)7-6-14-24(3)21-8-4-5-13-23-21/h4-5,8-13,16,20,22H,1,6-7,14-15H2,2-3H3
InChIKeyLEGHNJRDNSQQJB-UHFFFAOYSA-N
MW369.53 g/mol
LogP3.68
Rot. Bonds11

About 2-[1-(methylamino)ethenylsulfanyl]-3-[4-[3-[methyl(pyridin-2-yl)amino]propyl]phenyl]propanal

2-[1-(methylamino)ethenylsulfanyl]-3-[4-[3-[methyl(pyridin-2-yl)amino]propyl]phenyl]propanal (PubChem CID 153333964) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 2-[1-(methylamino)ethenylsulfanyl]-3-[4-[3-[methyl(pyridin-2-yl)amino]propyl]phenyl]propanal.

Molecular Properties

Compound Name2-[1-(methylamino)ethenylsulfanyl]-3-[4-[3-[methyl(pyridin-2-yl)amino]propyl]phenyl]propanal
PubChem CID153333964
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name2-[1-(methylamino)ethenylsulfanyl]-3-[4-[3-[methyl(pyridin-2-yl)amino]propyl]phenyl]propanal
SMILESC=C(NC)SC(C=O)Cc1ccc(CCCN(C)c2ccccn2)cc1
InChIInChI=1S/C21H27N3OS/c1-17(22-2)26-20(16-25)15-19-11-9-18(10-12-19)7-6-14-24(3)21-8-4-5-13-23-21/h4-5,8-13,16,20,22H,1,6-7,14-15H2,2-3H3
InChIKeyLEGHNJRDNSQQJB-UHFFFAOYSA-N
XLogP3.68
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

S-[1-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-3-oxopropan-2-yl] N-methylcarbamothioate
CID 89097684
N-methyl-N-(4-phenylbutyl)pyridin-2-amine
CID 102464733
3-[methyl(pyridin-2-yl)amino]propan-1-ol
CID 57466357
4-[methyl(pyridin-2-yl)amino]butan-1-ol
CID 115217548
N-[2-(4-bromophenyl)ethyl]-N-methylpyridin-2-amine
CID 133292178
4-[methyl(pyridin-2-yl)amino]butanenitrile
CID 115231630
N'-methyl-N'-pyridin-2-ylpropane-1,3-diamine;dihydrochloride
CID 134690924
methyl 2-methoxy-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoate
CID 18794800
3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-sulfanylpropanoic acid
CID 23362224
N-methyl-N-[2-(methylaminooxy)ethyl]pyridin-2-amine
CID 89132306
N-methyl-N-propylpyridin-2-amine;hydrochloride
CID 69422308
2-methoxy-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanenitrile
CID 18794786

Frequently Asked Questions

What is the IUPAC name of 2-[1-(methylamino)ethenylsulfanyl]-3-[4-[3-[methyl(pyridin-2-yl)amino]propyl]phenyl]propanal?
The IUPAC name of 2-[1-(methylamino)ethenylsulfanyl]-3-[4-[3-[methyl(pyridin-2-yl)amino]propyl]phenyl]propanal (CID 153333964) is 2-[1-(methylamino)ethenylsulfanyl]-3-[4-[3-[methyl(pyridin-2-yl)amino]propyl]phenyl]propanal.
What is the SMILES notation for 2-[1-(methylamino)ethenylsulfanyl]-3-[4-[3-[methyl(pyridin-2-yl)amino]propyl]phenyl]propanal?
The canonical SMILES for 2-[1-(methylamino)ethenylsulfanyl]-3-[4-[3-[methyl(pyridin-2-yl)amino]propyl]phenyl]propanal is C=C(NC)SC(C=O)Cc1ccc(CCCN(C)c2ccccn2)cc1.
What is the InChIKey of 2-[1-(methylamino)ethenylsulfanyl]-3-[4-[3-[methyl(pyridin-2-yl)amino]propyl]phenyl]propanal?
The InChIKey is LEGHNJRDNSQQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-17(22-2)26-20(16-25)15-19-11-9-18(10-12-19)7-6-14-24(3)21-8-4-5-13-23-21/h4-5,8-13,16,20,22H,1,6-7,14-15H2,2-3H3.
What are the key properties of 2-[1-(methylamino)ethenylsulfanyl]-3-[4-[3-[methyl(pyridin-2-yl)amino]propyl]phenyl]propanal?
2-[1-(methylamino)ethenylsulfanyl]-3-[4-[3-[methyl(pyridin-2-yl)amino]propyl]phenyl]propanal has a molecular weight of 369.53 g/mol, XLogP of 3.68, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(methylamino)ethenylsulfanyl]-3-[4-[3-[methyl(pyridin-2-yl)amino]propyl]phenyl]propanal is sourced from PubChem (CID 153333964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).