6-[2-(methylamino)ethyl]-7-(1-prop-2-enyl-4H-pyridin-3-yl)-2,3-dihydro-1H-1,4-diazepine-3,5-diamine

C16H26N6 — CID 167266324

IUPAC6-[2-(methylamino)ethyl]-7-(1-prop-2-enyl-4H-pyridin-3-yl)-2,3-dihydro-1H-1,4-diazepine-3,5-diamine
SMILESC=CCN1C=CCC(C2=C(CCNC)C(N)=NC(N)CN2)=C1
InChIInChI=1S/C16H26N6/c1-3-8-22-9-4-5-12(11-22)15-13(6-7-19-2)16(18)21-14(17)10-20-15/h3-4,9,11,14,19-20H,1,5-8,10,17H2,2H3,(H2,18,21)
InChIKeyWVGSWKOTEXVNJG-UHFFFAOYSA-N
MW302.43 g/mol
LogP0.38
Rot. Bonds6

About 6-[2-(methylamino)ethyl]-7-(1-prop-2-enyl-4H-pyridin-3-yl)-2,3-dihydro-1H-1,4-diazepine-3,5-diamine

6-[2-(methylamino)ethyl]-7-(1-prop-2-enyl-4H-pyridin-3-yl)-2,3-dihydro-1H-1,4-diazepine-3,5-diamine (PubChem CID 167266324) has the molecular formula C16H26N6 and a molecular weight of 302.43 g/mol. Its IUPAC name is 6-[2-(methylamino)ethyl]-7-(1-prop-2-enyl-4H-pyridin-3-yl)-2,3-dihydro-1H-1,4-diazepine-3,5-diamine.

Molecular Properties

Compound Name6-[2-(methylamino)ethyl]-7-(1-prop-2-enyl-4H-pyridin-3-yl)-2,3-dihydro-1H-1,4-diazepine-3,5-diamine
PubChem CID167266324
Molecular FormulaC16H26N6
Molecular Weight302.43 g/mol
Exact Mass302.22
IUPAC Name6-[2-(methylamino)ethyl]-7-(1-prop-2-enyl-4H-pyridin-3-yl)-2,3-dihydro-1H-1,4-diazepine-3,5-diamine
SMILESC=CCN1C=CCC(C2=C(CCNC)C(N)=NC(N)CN2)=C1
InChIInChI=1S/C16H26N6/c1-3-8-22-9-4-5-12(11-22)15-13(6-7-19-2)16(18)21-14(17)10-20-15/h3-4,9,11,14,19-20H,1,5-8,10,17H2,2H3,(H2,18,21)
InChIKeyWVGSWKOTEXVNJG-UHFFFAOYSA-N
XLogP0.38
TPSA91.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(methylamino)ethyl]-7-(1-prop-2-enyl-4H-pyridin-3-yl)-2,3-dihydro-1H-1,4-diazepine-3,5-diamine?
The IUPAC name of 6-[2-(methylamino)ethyl]-7-(1-prop-2-enyl-4H-pyridin-3-yl)-2,3-dihydro-1H-1,4-diazepine-3,5-diamine (CID 167266324) is 6-[2-(methylamino)ethyl]-7-(1-prop-2-enyl-4H-pyridin-3-yl)-2,3-dihydro-1H-1,4-diazepine-3,5-diamine.
What is the SMILES notation for 6-[2-(methylamino)ethyl]-7-(1-prop-2-enyl-4H-pyridin-3-yl)-2,3-dihydro-1H-1,4-diazepine-3,5-diamine?
The canonical SMILES for 6-[2-(methylamino)ethyl]-7-(1-prop-2-enyl-4H-pyridin-3-yl)-2,3-dihydro-1H-1,4-diazepine-3,5-diamine is C=CCN1C=CCC(C2=C(CCNC)C(N)=NC(N)CN2)=C1.
What is the InChIKey of 6-[2-(methylamino)ethyl]-7-(1-prop-2-enyl-4H-pyridin-3-yl)-2,3-dihydro-1H-1,4-diazepine-3,5-diamine?
The InChIKey is WVGSWKOTEXVNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6/c1-3-8-22-9-4-5-12(11-22)15-13(6-7-19-2)16(18)21-14(17)10-20-15/h3-4,9,11,14,19-20H,1,5-8,10,17H2,2H3,(H2,18,21).
What are the key properties of 6-[2-(methylamino)ethyl]-7-(1-prop-2-enyl-4H-pyridin-3-yl)-2,3-dihydro-1H-1,4-diazepine-3,5-diamine?
6-[2-(methylamino)ethyl]-7-(1-prop-2-enyl-4H-pyridin-3-yl)-2,3-dihydro-1H-1,4-diazepine-3,5-diamine has a molecular weight of 302.43 g/mol, XLogP of 0.38, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(methylamino)ethyl]-7-(1-prop-2-enyl-4H-pyridin-3-yl)-2,3-dihydro-1H-1,4-diazepine-3,5-diamine is sourced from PubChem (CID 167266324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).