1-N'-[(E)-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)but-2-en-2-yl]-1-N-[(3R)-oxolan-3-yl]ethene-1,1-diamine

C16H27N3O — CID 134567682

IUPAC1-N'-[(E)-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)but-2-en-2-yl]-1-N-[(3R)-oxolan-3-yl]ethene-1,1-diamine
SMILESC=C(N/C(C)=C(\C)CC1=CCNCC1)N[C@@H]1CCOC1
InChIInChI=1S/C16H27N3O/c1-12(10-15-4-7-17-8-5-15)13(2)18-14(3)19-16-6-9-20-11-16/h4,16-19H,3,5-11H2,1-2H3/b13-12+/t16-/m1/s1
InChIKeyPOSSMZOVGXZUOC-CJTWTEFWSA-N
MW277.41 g/mol
LogP2.03
Rot. Bonds6

About 1-N'-[(E)-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)but-2-en-2-yl]-1-N-[(3R)-oxolan-3-yl]ethene-1,1-diamine

1-N'-[(E)-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)but-2-en-2-yl]-1-N-[(3R)-oxolan-3-yl]ethene-1,1-diamine (PubChem CID 134567682) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-N'-[(E)-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)but-2-en-2-yl]-1-N-[(3R)-oxolan-3-yl]ethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[(E)-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)but-2-en-2-yl]-1-N-[(3R)-oxolan-3-yl]ethene-1,1-diamine
PubChem CID134567682
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-N'-[(E)-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)but-2-en-2-yl]-1-N-[(3R)-oxolan-3-yl]ethene-1,1-diamine
SMILESC=C(N/C(C)=C(\C)CC1=CCNCC1)N[C@@H]1CCOC1
InChIInChI=1S/C16H27N3O/c1-12(10-15-4-7-17-8-5-15)13(2)18-14(3)19-16-6-9-20-11-16/h4,16-19H,3,5-11H2,1-2H3/b13-12+/t16-/m1/s1
InChIKeyPOSSMZOVGXZUOC-CJTWTEFWSA-N
XLogP2.03
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1-N'-[(E)-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)but-2-en-2-yl]-1-N-[(3R)-oxolan-3-yl]ethene-1,1-diamine?
The IUPAC name of 1-N'-[(E)-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)but-2-en-2-yl]-1-N-[(3R)-oxolan-3-yl]ethene-1,1-diamine (CID 134567682) is 1-N'-[(E)-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)but-2-en-2-yl]-1-N-[(3R)-oxolan-3-yl]ethene-1,1-diamine.
What is the SMILES notation for 1-N'-[(E)-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)but-2-en-2-yl]-1-N-[(3R)-oxolan-3-yl]ethene-1,1-diamine?
The canonical SMILES for 1-N'-[(E)-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)but-2-en-2-yl]-1-N-[(3R)-oxolan-3-yl]ethene-1,1-diamine is C=C(N/C(C)=C(\C)CC1=CCNCC1)N[C@@H]1CCOC1.
What is the InChIKey of 1-N'-[(E)-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)but-2-en-2-yl]-1-N-[(3R)-oxolan-3-yl]ethene-1,1-diamine?
The InChIKey is POSSMZOVGXZUOC-CJTWTEFWSA-N. The full InChI is InChI=1S/C16H27N3O/c1-12(10-15-4-7-17-8-5-15)13(2)18-14(3)19-16-6-9-20-11-16/h4,16-19H,3,5-11H2,1-2H3/b13-12+/t16-/m1/s1.
What are the key properties of 1-N'-[(E)-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)but-2-en-2-yl]-1-N-[(3R)-oxolan-3-yl]ethene-1,1-diamine?
1-N'-[(E)-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)but-2-en-2-yl]-1-N-[(3R)-oxolan-3-yl]ethene-1,1-diamine has a molecular weight of 277.41 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(E)-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)but-2-en-2-yl]-1-N-[(3R)-oxolan-3-yl]ethene-1,1-diamine is sourced from PubChem (CID 134567682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).