(4E)-4-[(Z)-3-aminoprop-2-enylidene]-N-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-3-yl]-5-methylidene-1H-pyrrol-3-amine

C16H21N3O — CID 88870813

IUPAC(4E)-4-[(Z)-3-aminoprop-2-enylidene]-N-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-3-yl]-5-methylidene-1H-pyrrol-3-amine
SMILESC=c1[nH]cc(NC(/C=C\C=C\OC)=C/C)/c1=C/C=C\N
InChIInChI=1S/C16H21N3O/c1-4-14(8-5-6-11-20-3)19-16-12-18-13(2)15(16)9-7-10-17/h4-12,18-19H,2,17H2,1,3H3/b8-5-,10-7-,11-6+,14-4+,15-9+
InChIKeyFLZVQDGJXIVSPX-NRXBAFKJSA-N
MW271.36 g/mol
LogP1.71
Rot. Bonds6

About (4E)-4-[(Z)-3-aminoprop-2-enylidene]-N-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-3-yl]-5-methylidene-1H-pyrrol-3-amine

(4E)-4-[(Z)-3-aminoprop-2-enylidene]-N-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-3-yl]-5-methylidene-1H-pyrrol-3-amine (PubChem CID 88870813) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is (4E)-4-[(Z)-3-aminoprop-2-enylidene]-N-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-3-yl]-5-methylidene-1H-pyrrol-3-amine.

Molecular Properties

Compound Name(4E)-4-[(Z)-3-aminoprop-2-enylidene]-N-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-3-yl]-5-methylidene-1H-pyrrol-3-amine
PubChem CID88870813
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name(4E)-4-[(Z)-3-aminoprop-2-enylidene]-N-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-3-yl]-5-methylidene-1H-pyrrol-3-amine
SMILESC=c1[nH]cc(NC(/C=C\C=C\OC)=C/C)/c1=C/C=C\N
InChIInChI=1S/C16H21N3O/c1-4-14(8-5-6-11-20-3)19-16-12-18-13(2)15(16)9-7-10-17/h4-12,18-19H,2,17H2,1,3H3/b8-5-,10-7-,11-6+,14-4+,15-9+
InChIKeyFLZVQDGJXIVSPX-NRXBAFKJSA-N
XLogP1.71
TPSA63.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(Z)-3-aminoprop-2-enylidene]-N-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-3-yl]-5-methylidene-1H-pyrrol-3-amine?
The IUPAC name of (4E)-4-[(Z)-3-aminoprop-2-enylidene]-N-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-3-yl]-5-methylidene-1H-pyrrol-3-amine (CID 88870813) is (4E)-4-[(Z)-3-aminoprop-2-enylidene]-N-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-3-yl]-5-methylidene-1H-pyrrol-3-amine.
What is the SMILES notation for (4E)-4-[(Z)-3-aminoprop-2-enylidene]-N-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-3-yl]-5-methylidene-1H-pyrrol-3-amine?
The canonical SMILES for (4E)-4-[(Z)-3-aminoprop-2-enylidene]-N-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-3-yl]-5-methylidene-1H-pyrrol-3-amine is C=c1[nH]cc(NC(/C=C\C=C\OC)=C/C)/c1=C/C=C\N.
What is the InChIKey of (4E)-4-[(Z)-3-aminoprop-2-enylidene]-N-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-3-yl]-5-methylidene-1H-pyrrol-3-amine?
The InChIKey is FLZVQDGJXIVSPX-NRXBAFKJSA-N. The full InChI is InChI=1S/C16H21N3O/c1-4-14(8-5-6-11-20-3)19-16-12-18-13(2)15(16)9-7-10-17/h4-12,18-19H,2,17H2,1,3H3/b8-5-,10-7-,11-6+,14-4+,15-9+.
What are the key properties of (4E)-4-[(Z)-3-aminoprop-2-enylidene]-N-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-3-yl]-5-methylidene-1H-pyrrol-3-amine?
(4E)-4-[(Z)-3-aminoprop-2-enylidene]-N-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-3-yl]-5-methylidene-1H-pyrrol-3-amine has a molecular weight of 271.36 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(Z)-3-aminoprop-2-enylidene]-N-[(2E,4Z,6E)-7-methoxyhepta-2,4,6-trien-3-yl]-5-methylidene-1H-pyrrol-3-amine is sourced from PubChem (CID 88870813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).