4-methyl-N-[3-[2-[1-[2-(methylamino)ethyldisulfanyl]ethylamino]ethoxy]prop-1-en-2-yl]pent-2-yn-1-amine

C16H31N3OS2 — CID 166830903

IUPAC4-methyl-N-[3-[2-[1-[2-(methylamino)ethyldisulfanyl]ethylamino]ethoxy]prop-1-en-2-yl]pent-2-yn-1-amine
SMILESC=C(COCCNC(C)SSCCNC)NCC#CC(C)C
InChIInChI=1S/C16H31N3OS2/c1-14(2)7-6-8-18-15(3)13-20-11-9-19-16(4)22-21-12-10-17-5/h14,16-19H,3,8-13H2,1-2,4-5H3
InChIKeyDNBHNXVGKBUXFO-UHFFFAOYSA-N
MW345.58 g/mol
LogP2.30
Rot. Bonds13

About 4-methyl-N-[3-[2-[1-[2-(methylamino)ethyldisulfanyl]ethylamino]ethoxy]prop-1-en-2-yl]pent-2-yn-1-amine

4-methyl-N-[3-[2-[1-[2-(methylamino)ethyldisulfanyl]ethylamino]ethoxy]prop-1-en-2-yl]pent-2-yn-1-amine (PubChem CID 166830903) has the molecular formula C16H31N3OS2 and a molecular weight of 345.58 g/mol. Its IUPAC name is 4-methyl-N-[3-[2-[1-[2-(methylamino)ethyldisulfanyl]ethylamino]ethoxy]prop-1-en-2-yl]pent-2-yn-1-amine.

Molecular Properties

Compound Name4-methyl-N-[3-[2-[1-[2-(methylamino)ethyldisulfanyl]ethylamino]ethoxy]prop-1-en-2-yl]pent-2-yn-1-amine
PubChem CID166830903
Molecular FormulaC16H31N3OS2
Molecular Weight345.58 g/mol
Exact Mass345.19
IUPAC Name4-methyl-N-[3-[2-[1-[2-(methylamino)ethyldisulfanyl]ethylamino]ethoxy]prop-1-en-2-yl]pent-2-yn-1-amine
SMILESC=C(COCCNC(C)SSCCNC)NCC#CC(C)C
InChIInChI=1S/C16H31N3OS2/c1-14(2)7-6-8-18-15(3)13-20-11-9-19-16(4)22-21-12-10-17-5/h14,16-19H,3,8-13H2,1-2,4-5H3
InChIKeyDNBHNXVGKBUXFO-UHFFFAOYSA-N
XLogP2.30
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.58
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
CID 169266816
2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen
CID 169266815
3-[2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-(4-methylpent-2-ynyl)propanamide
CID 167053736
N-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide
CID 162478707
N-(4-methylpent-2-ynyl)-3-[2-[2-[[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propyl]amino]ethoxy]ethoxy]propanamide;molecular hydrogen
CID 163281715
ethane;N-methyl-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 168959349
N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen
CID 163281743
4-[1-[2-(1-iodoethylamino)ethyldisulfanyl]ethoxy]butyl N-(4-methylpent-2-ynyl)carbamate
CID 166807131
1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea
CID 155048814
2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
CID 169267178
N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[(4-methylpent-2-ynylcarbamoylamino)oxymethyldisulfanyl]phenyl]acetamide
CID 165135915
[3-methyl-3-[1-[4-(4-methylpent-2-ynylcarbamoyloxy)butoxy]ethyldisulfanyl]butyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate
CID 155048652

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[2-[1-[2-(methylamino)ethyldisulfanyl]ethylamino]ethoxy]prop-1-en-2-yl]pent-2-yn-1-amine?
The IUPAC name of 4-methyl-N-[3-[2-[1-[2-(methylamino)ethyldisulfanyl]ethylamino]ethoxy]prop-1-en-2-yl]pent-2-yn-1-amine (CID 166830903) is 4-methyl-N-[3-[2-[1-[2-(methylamino)ethyldisulfanyl]ethylamino]ethoxy]prop-1-en-2-yl]pent-2-yn-1-amine.
What is the SMILES notation for 4-methyl-N-[3-[2-[1-[2-(methylamino)ethyldisulfanyl]ethylamino]ethoxy]prop-1-en-2-yl]pent-2-yn-1-amine?
The canonical SMILES for 4-methyl-N-[3-[2-[1-[2-(methylamino)ethyldisulfanyl]ethylamino]ethoxy]prop-1-en-2-yl]pent-2-yn-1-amine is C=C(COCCNC(C)SSCCNC)NCC#CC(C)C.
What is the InChIKey of 4-methyl-N-[3-[2-[1-[2-(methylamino)ethyldisulfanyl]ethylamino]ethoxy]prop-1-en-2-yl]pent-2-yn-1-amine?
The InChIKey is DNBHNXVGKBUXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3OS2/c1-14(2)7-6-8-18-15(3)13-20-11-9-19-16(4)22-21-12-10-17-5/h14,16-19H,3,8-13H2,1-2,4-5H3.
What are the key properties of 4-methyl-N-[3-[2-[1-[2-(methylamino)ethyldisulfanyl]ethylamino]ethoxy]prop-1-en-2-yl]pent-2-yn-1-amine?
4-methyl-N-[3-[2-[1-[2-(methylamino)ethyldisulfanyl]ethylamino]ethoxy]prop-1-en-2-yl]pent-2-yn-1-amine has a molecular weight of 345.58 g/mol, XLogP of 2.30, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[2-[1-[2-(methylamino)ethyldisulfanyl]ethylamino]ethoxy]prop-1-en-2-yl]pent-2-yn-1-amine is sourced from PubChem (CID 166830903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).