N-[3-[3-[3-(but-1-en-3-yn-2-ylamino)propylamino]propylamino]propyl]prop-2-ynamide

C16H26N4O — CID 89382666

IUPACN-[3-[3-[3-(but-1-en-3-yn-2-ylamino)propylamino]propylamino]propyl]prop-2-ynamide
SMILESC#CC(=C)NCCCNCCCNCCCNC(=O)C#C
InChIInChI=1S/C16H26N4O/c1-4-15(3)19-13-7-11-17-9-6-10-18-12-8-14-20-16(21)5-2/h1-2,17-19H,3,6-14H2,(H,20,21)
InChIKeyLNXCWUVGNCSGTN-UHFFFAOYSA-N
MW290.41 g/mol
LogP-0.18
Rot. Bonds13

About N-[3-[3-[3-(but-1-en-3-yn-2-ylamino)propylamino]propylamino]propyl]prop-2-ynamide

N-[3-[3-[3-(but-1-en-3-yn-2-ylamino)propylamino]propylamino]propyl]prop-2-ynamide (PubChem CID 89382666) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is N-[3-[3-[3-(but-1-en-3-yn-2-ylamino)propylamino]propylamino]propyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[3-[3-[3-(but-1-en-3-yn-2-ylamino)propylamino]propylamino]propyl]prop-2-ynamide
PubChem CID89382666
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC NameN-[3-[3-[3-(but-1-en-3-yn-2-ylamino)propylamino]propylamino]propyl]prop-2-ynamide
SMILESC#CC(=C)NCCCNCCCNCCCNC(=O)C#C
InChIInChI=1S/C16H26N4O/c1-4-15(3)19-13-7-11-17-9-6-10-18-12-8-14-20-16(21)5-2/h1-2,17-19H,3,6-14H2,(H,20,21)
InChIKeyLNXCWUVGNCSGTN-UHFFFAOYSA-N
XLogP-0.18
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-sulfanylpropyl)prop-2-ynamide
CID 170149146
N-(5-oxopentyl)prop-2-ynamide
CID 166777638
N-[2-[2-[2-(prop-2-ynoylamino)ethoxy]ethoxy]ethyl]prop-2-ynamide
CID 89152541
N-(2-acetamidoethyl)prop-2-ynamide
CID 130886003
N-[3-(dimethylamino)propyl]prop-2-ynamide
CID 126549211
N-(3-sulfamoylpropyl)prop-2-ynamide
CID 61132242
N,N'-bis[3-(prop-1-en-2-ylamino)propyl]propane-1,3-diamine
CID 58965145
N-[(3R)-3-hydroxybutyl]prop-2-ynamide
CID 130636793
N-pent-3-ynylprop-2-ynamide
CID 104581196
methyl 3-(prop-2-ynoylamino)propanoate
CID 61294653
tert-butyl N-[3-(pent-4-ynylamino)propyl]carbamate
CID 107095077
2-methyl-N-[3-(pentylamino)propyl]prop-2-enamide
CID 87504173

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[3-(but-1-en-3-yn-2-ylamino)propylamino]propylamino]propyl]prop-2-ynamide?
The IUPAC name of N-[3-[3-[3-(but-1-en-3-yn-2-ylamino)propylamino]propylamino]propyl]prop-2-ynamide (CID 89382666) is N-[3-[3-[3-(but-1-en-3-yn-2-ylamino)propylamino]propylamino]propyl]prop-2-ynamide.
What is the SMILES notation for N-[3-[3-[3-(but-1-en-3-yn-2-ylamino)propylamino]propylamino]propyl]prop-2-ynamide?
The canonical SMILES for N-[3-[3-[3-(but-1-en-3-yn-2-ylamino)propylamino]propylamino]propyl]prop-2-ynamide is C#CC(=C)NCCCNCCCNCCCNC(=O)C#C.
What is the InChIKey of N-[3-[3-[3-(but-1-en-3-yn-2-ylamino)propylamino]propylamino]propyl]prop-2-ynamide?
The InChIKey is LNXCWUVGNCSGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-4-15(3)19-13-7-11-17-9-6-10-18-12-8-14-20-16(21)5-2/h1-2,17-19H,3,6-14H2,(H,20,21).
What are the key properties of N-[3-[3-[3-(but-1-en-3-yn-2-ylamino)propylamino]propylamino]propyl]prop-2-ynamide?
N-[3-[3-[3-(but-1-en-3-yn-2-ylamino)propylamino]propylamino]propyl]prop-2-ynamide has a molecular weight of 290.41 g/mol, XLogP of -0.18, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[3-(but-1-en-3-yn-2-ylamino)propylamino]propylamino]propyl]prop-2-ynamide is sourced from PubChem (CID 89382666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).