(2E,3E)-3-amino-N-methyl-2-propylidenehexa-3,5-dienehydrazide;ethane

C12H23N3O — CID 167508056

IUPAC(2E,3E)-3-amino-N-methyl-2-propylidenehexa-3,5-dienehydrazide;ethane
SMILESC=C/C=C(N)\C(=C/CC)C(=O)N(C)N.CC
InChIInChI=1S/C10H17N3O.C2H6/c1-4-6-8(9(11)7-5-2)10(14)13(3)12;1-2/h5-7H,2,4,11-12H2,1,3H3;1-2H3/b8-6+,9-7+;
InChIKeyBRGUMYTUHQGLPA-SLGVWIAZSA-N
MW225.34 g/mol
LogP1.71
Rot. Bonds4

About (2E,3E)-3-amino-N-methyl-2-propylidenehexa-3,5-dienehydrazide;ethane

(2E,3E)-3-amino-N-methyl-2-propylidenehexa-3,5-dienehydrazide;ethane (PubChem CID 167508056) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is (2E,3E)-3-amino-N-methyl-2-propylidenehexa-3,5-dienehydrazide;ethane.

Molecular Properties

Compound Name(2E,3E)-3-amino-N-methyl-2-propylidenehexa-3,5-dienehydrazide;ethane
PubChem CID167508056
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name(2E,3E)-3-amino-N-methyl-2-propylidenehexa-3,5-dienehydrazide;ethane
SMILESC=C/C=C(N)\C(=C/CC)C(=O)N(C)N.CC
InChIInChI=1S/C10H17N3O.C2H6/c1-4-6-8(9(11)7-5-2)10(14)13(3)12;1-2/h5-7H,2,4,11-12H2,1,3H3;1-2H3/b8-6+,9-7+;
InChIKeyBRGUMYTUHQGLPA-SLGVWIAZSA-N
XLogP1.71
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,3E)-3-amino-N-methyl-2-propylidenehexa-3,5-dienehydrazide
CID 167508057
(3E,4E)-4-hydroxy-3-propylidenehepta-4,6-dien-2-one
CID 143993556
(3E,4E)-4-amino-1-chloro-3-prop-2-enylidenehepta-4,6-dien-2-one
CID 135141230
(2Z)-2-aminopenta-2,4-dienamide
CID 88558803
2-[amino-[(2E,3E)-3-amino-2-prop-2-enylidenehexa-3,5-dienoyl]amino]-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]acetamide;ethane
CID 145087367
(Z)-2-aminopent-2-enamide
CID 19089602
(3E)-2-N,2-N-dimethylhexa-1,3,5-triene-2,3-diamine
CID 130371607
but-1-ene;urea
CID 87757370
prop-2-enyl 2-aminopenta-2,4-dienoate
CID 173160636
(Z)-5-methylidenehept-3-en-4-amine
CID 162685549
2-buta-1,3-dien-2-ylpent-2-enoic acid
CID 90763748
2-ethenyl-N,N-diethylpenta-2,4-dienamide
CID 91586528

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-3-amino-N-methyl-2-propylidenehexa-3,5-dienehydrazide;ethane?
The IUPAC name of (2E,3E)-3-amino-N-methyl-2-propylidenehexa-3,5-dienehydrazide;ethane (CID 167508056) is (2E,3E)-3-amino-N-methyl-2-propylidenehexa-3,5-dienehydrazide;ethane.
What is the SMILES notation for (2E,3E)-3-amino-N-methyl-2-propylidenehexa-3,5-dienehydrazide;ethane?
The canonical SMILES for (2E,3E)-3-amino-N-methyl-2-propylidenehexa-3,5-dienehydrazide;ethane is C=C/C=C(N)\C(=C/CC)C(=O)N(C)N.CC.
What is the InChIKey of (2E,3E)-3-amino-N-methyl-2-propylidenehexa-3,5-dienehydrazide;ethane?
The InChIKey is BRGUMYTUHQGLPA-SLGVWIAZSA-N. The full InChI is InChI=1S/C10H17N3O.C2H6/c1-4-6-8(9(11)7-5-2)10(14)13(3)12;1-2/h5-7H,2,4,11-12H2,1,3H3;1-2H3/b8-6+,9-7+;.
What are the key properties of (2E,3E)-3-amino-N-methyl-2-propylidenehexa-3,5-dienehydrazide;ethane?
(2E,3E)-3-amino-N-methyl-2-propylidenehexa-3,5-dienehydrazide;ethane has a molecular weight of 225.34 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-3-amino-N-methyl-2-propylidenehexa-3,5-dienehydrazide;ethane is sourced from PubChem (CID 167508056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).