(E,2E)-3-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-(hydroxymethylidene)-5-methyliminopent-3-enal

C12H18N4O2 — CID 171622631

IUPAC(E,2E)-3-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-(hydroxymethylidene)-5-methyliminopent-3-enal
SMILESC/N=C/C=C(N/C(N)=C(C)/C=C\N)\C(C=O)=C/O
InChIInChI=1S/C12H18N4O2/c1-9(3-5-13)12(14)16-11(4-6-15-2)10(7-17)8-18/h3-8,16-17H,13-14H2,1-2H3/b5-3-,10-7-,11-4+,12-9+,15-6+
InChIKeySVEOYVOXYTVSSX-NLTPYDKQSA-N
MW250.30 g/mol
LogP0.46
Rot. Bonds6

About (E,2E)-3-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-(hydroxymethylidene)-5-methyliminopent-3-enal

(E,2E)-3-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-(hydroxymethylidene)-5-methyliminopent-3-enal (PubChem CID 171622631) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (E,2E)-3-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-(hydroxymethylidene)-5-methyliminopent-3-enal.

Molecular Properties

Compound Name(E,2E)-3-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-(hydroxymethylidene)-5-methyliminopent-3-enal
PubChem CID171622631
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name(E,2E)-3-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-(hydroxymethylidene)-5-methyliminopent-3-enal
SMILESC/N=C/C=C(N/C(N)=C(C)/C=C\N)\C(C=O)=C/O
InChIInChI=1S/C12H18N4O2/c1-9(3-5-13)12(14)16-11(4-6-15-2)10(7-17)8-18/h3-8,16-17H,13-14H2,1-2H3/b5-3-,10-7-,11-4+,12-9+,15-6+
InChIKeySVEOYVOXYTVSSX-NLTPYDKQSA-N
XLogP0.46
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,2E)-3-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-(hydroxymethylidene)-5-methyliminopent-3-enal with MolForge

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Related Compounds

(E,2E)-2-(hydroxymethylidene)-3-[(4-methoxycyclohexyl)amino]-5-methyliminopent-3-enal
CID 171622541
N-[(Z)-3-amino-5-methyliminopent-3-en-2-yl]hydroxylamine
CID 168886817
ethane;(E)-2-ethenyl-4-methyliminobut-2-enal
CID 145154775
4-amino-2-methyliminobut-3-enal
CID 159791397
N,3-dimethylbut-2-en-1-imine;propane
CID 163403492
(2E,4E,6E)-N,3-dimethylnona-2,4,6,8-tetraen-1-imine
CID 102196046
(1Z)-3,4-dimethylpenta-1,3-dien-1-amine;ethane
CID 144535129
(Z)-N,3-dimethyl-N'-methylidenepent-2-ene-1,5-diimine
CID 163421984
3-hydroxy-2-(methyliminomethyl)prop-2-enal
CID 137181184
(Z)-3-hydroxy-2-(methyliminomethyl)prop-2-enal
CID 135412629
(2Z)-N,3,4-trimethylpenta-2,4-dien-1-imine
CID 143116223
(1Z,3E)-4-methoxy-3-methylhexa-1,3,5-trien-1-amine
CID 89205984

Frequently Asked Questions

What is the IUPAC name of (E,2E)-3-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-(hydroxymethylidene)-5-methyliminopent-3-enal?
The IUPAC name of (E,2E)-3-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-(hydroxymethylidene)-5-methyliminopent-3-enal (CID 171622631) is (E,2E)-3-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-(hydroxymethylidene)-5-methyliminopent-3-enal.
What is the SMILES notation for (E,2E)-3-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-(hydroxymethylidene)-5-methyliminopent-3-enal?
The canonical SMILES for (E,2E)-3-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-(hydroxymethylidene)-5-methyliminopent-3-enal is C/N=C/C=C(N/C(N)=C(C)/C=C\N)\C(C=O)=C/O.
What is the InChIKey of (E,2E)-3-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-(hydroxymethylidene)-5-methyliminopent-3-enal?
The InChIKey is SVEOYVOXYTVSSX-NLTPYDKQSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-9(3-5-13)12(14)16-11(4-6-15-2)10(7-17)8-18/h3-8,16-17H,13-14H2,1-2H3/b5-3-,10-7-,11-4+,12-9+,15-6+.
What are the key properties of (E,2E)-3-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-(hydroxymethylidene)-5-methyliminopent-3-enal?
(E,2E)-3-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-(hydroxymethylidene)-5-methyliminopent-3-enal has a molecular weight of 250.30 g/mol, XLogP of 0.46, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-3-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-(hydroxymethylidene)-5-methyliminopent-3-enal is sourced from PubChem (CID 171622631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).