(Z)-2-buta-1,3-dien-2-yl-N-(1-fluoroethyl)-N'-(3-pyrrolidin-3-ylpropyl)but-1-ene-1,4-diamine

C17H30FN3 — CID 130216591

IUPAC(Z)-2-buta-1,3-dien-2-yl-N-(1-fluoroethyl)-N'-(3-pyrrolidin-3-ylpropyl)but-1-ene-1,4-diamine
SMILESC=CC(=C)/C(=C\NC(C)F)CCNCCCC1CCNC1
InChIInChI=1S/C17H30FN3/c1-4-14(2)17(13-21-15(3)18)8-11-19-9-5-6-16-7-10-20-12-16/h4,13,15-16,19-21H,1-2,5-12H2,3H3/b17-13-
InChIKeyPKTKCHXWHQDQRE-LGMDPLHJSA-N
MW295.45 g/mol
LogP2.89
Rot. Bonds11

About (Z)-2-buta-1,3-dien-2-yl-N-(1-fluoroethyl)-N'-(3-pyrrolidin-3-ylpropyl)but-1-ene-1,4-diamine

(Z)-2-buta-1,3-dien-2-yl-N-(1-fluoroethyl)-N'-(3-pyrrolidin-3-ylpropyl)but-1-ene-1,4-diamine (PubChem CID 130216591) has the molecular formula C17H30FN3 and a molecular weight of 295.45 g/mol. Its IUPAC name is (Z)-2-buta-1,3-dien-2-yl-N-(1-fluoroethyl)-N'-(3-pyrrolidin-3-ylpropyl)but-1-ene-1,4-diamine.

Molecular Properties

Compound Name(Z)-2-buta-1,3-dien-2-yl-N-(1-fluoroethyl)-N'-(3-pyrrolidin-3-ylpropyl)but-1-ene-1,4-diamine
PubChem CID130216591
Molecular FormulaC17H30FN3
Molecular Weight295.45 g/mol
Exact Mass295.24
IUPAC Name(Z)-2-buta-1,3-dien-2-yl-N-(1-fluoroethyl)-N'-(3-pyrrolidin-3-ylpropyl)but-1-ene-1,4-diamine
SMILESC=CC(=C)/C(=C\NC(C)F)CCNCCCC1CCNC1
InChIInChI=1S/C17H30FN3/c1-4-14(2)17(13-21-15(3)18)8-11-19-9-5-6-16-7-10-20-12-16/h4,13,15-16,19-21H,1-2,5-12H2,3H3/b17-13-
InChIKeyPKTKCHXWHQDQRE-LGMDPLHJSA-N
XLogP2.89
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-buta-1,3-dien-2-yl-N-(1-fluoroethyl)-N'-(3-pyrrolidin-3-ylpropyl)but-1-ene-1,4-diamine?
The IUPAC name of (Z)-2-buta-1,3-dien-2-yl-N-(1-fluoroethyl)-N'-(3-pyrrolidin-3-ylpropyl)but-1-ene-1,4-diamine (CID 130216591) is (Z)-2-buta-1,3-dien-2-yl-N-(1-fluoroethyl)-N'-(3-pyrrolidin-3-ylpropyl)but-1-ene-1,4-diamine.
What is the SMILES notation for (Z)-2-buta-1,3-dien-2-yl-N-(1-fluoroethyl)-N'-(3-pyrrolidin-3-ylpropyl)but-1-ene-1,4-diamine?
The canonical SMILES for (Z)-2-buta-1,3-dien-2-yl-N-(1-fluoroethyl)-N'-(3-pyrrolidin-3-ylpropyl)but-1-ene-1,4-diamine is C=CC(=C)/C(=C\NC(C)F)CCNCCCC1CCNC1.
What is the InChIKey of (Z)-2-buta-1,3-dien-2-yl-N-(1-fluoroethyl)-N'-(3-pyrrolidin-3-ylpropyl)but-1-ene-1,4-diamine?
The InChIKey is PKTKCHXWHQDQRE-LGMDPLHJSA-N. The full InChI is InChI=1S/C17H30FN3/c1-4-14(2)17(13-21-15(3)18)8-11-19-9-5-6-16-7-10-20-12-16/h4,13,15-16,19-21H,1-2,5-12H2,3H3/b17-13-.
What are the key properties of (Z)-2-buta-1,3-dien-2-yl-N-(1-fluoroethyl)-N'-(3-pyrrolidin-3-ylpropyl)but-1-ene-1,4-diamine?
(Z)-2-buta-1,3-dien-2-yl-N-(1-fluoroethyl)-N'-(3-pyrrolidin-3-ylpropyl)but-1-ene-1,4-diamine has a molecular weight of 295.45 g/mol, XLogP of 2.89, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-buta-1,3-dien-2-yl-N-(1-fluoroethyl)-N'-(3-pyrrolidin-3-ylpropyl)but-1-ene-1,4-diamine is sourced from PubChem (CID 130216591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).