N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N-(2-pyrrolidin-1-ylethyl)aniline

C20H28N2S — CID 144976987

IUPACN-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESC=C/C=C(\C=C)SCCN(CCN1CCCC1)c1ccccc1
InChIInChI=1S/C20H28N2S/c1-3-10-20(4-2)23-18-17-22(19-11-6-5-7-12-19)16-15-21-13-8-9-14-21/h3-7,10-12H,1-2,8-9,13-18H2/b20-10+
InChIKeyYBEKNHWDKPCGDP-KEBDBYFISA-N
MW328.53 g/mol
LogP4.58
Rot. Bonds10

About N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N-(2-pyrrolidin-1-ylethyl)aniline

N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N-(2-pyrrolidin-1-ylethyl)aniline (PubChem CID 144976987) has the molecular formula C20H28N2S and a molecular weight of 328.53 g/mol. Its IUPAC name is N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N-(2-pyrrolidin-1-ylethyl)aniline.

Molecular Properties

Compound NameN-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N-(2-pyrrolidin-1-ylethyl)aniline
PubChem CID144976987
Molecular FormulaC20H28N2S
Molecular Weight328.53 g/mol
Exact Mass328.20
IUPAC NameN-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESC=C/C=C(\C=C)SCCN(CCN1CCCC1)c1ccccc1
InChIInChI=1S/C20H28N2S/c1-3-10-20(4-2)23-18-17-22(19-11-6-5-7-12-19)16-15-21-13-8-9-14-21/h3-7,10-12H,1-2,8-9,13-18H2/b20-10+
InChIKeyYBEKNHWDKPCGDP-KEBDBYFISA-N
XLogP4.58
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-N-(2-piperidin-1-ylethyl)aniline
CID 3064300
N-(3-methylsulfanylpropyl)-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 118584768
N-[(5-chlorothiophen-2-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)aniline
CID 134927135
N-(2-piperidin-1-ylethyl)-N-(pyridin-2-ylmethyl)aniline;hydrate
CID 67789872
N-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 91503800
N-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 69244410
1-phenyl-1-(2-piperidin-1-ylethyl)hydrazine
CID 3028753
3-[N-(2-morpholin-4-ylethyl)anilino]propan-1-ol
CID 111543585
N-(3-phenylsulfanylpropyl)-N-(2-pyrrolidin-1-ylethyl)naphthalen-2-amine
CID 118584916
4-[N-(2-morpholin-4-ylethyl)anilino]butanoic acid
CID 60838256
2-[2-(azepan-1-yl)ethylsulfanyl]-N,N-diphenylacetamide
CID 134064776
methyl N-phenyl-N-(2-pyrrolidin-1-ylethyl)carbamate
CID 142235373

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N-(2-pyrrolidin-1-ylethyl)aniline?
The IUPAC name of N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N-(2-pyrrolidin-1-ylethyl)aniline (CID 144976987) is N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N-(2-pyrrolidin-1-ylethyl)aniline.
What is the SMILES notation for N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N-(2-pyrrolidin-1-ylethyl)aniline?
The canonical SMILES for N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N-(2-pyrrolidin-1-ylethyl)aniline is C=C/C=C(\C=C)SCCN(CCN1CCCC1)c1ccccc1.
What is the InChIKey of N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N-(2-pyrrolidin-1-ylethyl)aniline?
The InChIKey is YBEKNHWDKPCGDP-KEBDBYFISA-N. The full InChI is InChI=1S/C20H28N2S/c1-3-10-20(4-2)23-18-17-22(19-11-6-5-7-12-19)16-15-21-13-8-9-14-21/h3-7,10-12H,1-2,8-9,13-18H2/b20-10+.
What are the key properties of N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N-(2-pyrrolidin-1-ylethyl)aniline?
N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N-(2-pyrrolidin-1-ylethyl)aniline has a molecular weight of 328.53 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethyl]-N-(2-pyrrolidin-1-ylethyl)aniline is sourced from PubChem (CID 144976987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).