(2E,4Z,6E)-4-buta-1,3-dien-2-yl-N-methyl-6-(3H-pyrrol-4-yl)octa-2,4,6-trien-2-amine

C17H22N2 — CID 142583534

IUPAC(2E,4Z,6E)-4-buta-1,3-dien-2-yl-N-methyl-6-(3H-pyrrol-4-yl)octa-2,4,6-trien-2-amine
SMILESC=CC(=C)C(=C/C(=C\C)C1=CN=CC1)/C=C(\C)NC
InChIInChI=1S/C17H22N2/c1-6-13(3)17(10-14(4)18-5)11-15(7-2)16-8-9-19-12-16/h6-7,9-12,18H,1,3,8H2,2,4-5H3/b14-10+,15-7+,17-11-
InChIKeyWXYPECPKFVSNMH-HTZYYBSESA-N
MW254.38 g/mol
LogP4.08
Rot. Bonds6

About (2E,4Z,6E)-4-buta-1,3-dien-2-yl-N-methyl-6-(3H-pyrrol-4-yl)octa-2,4,6-trien-2-amine

(2E,4Z,6E)-4-buta-1,3-dien-2-yl-N-methyl-6-(3H-pyrrol-4-yl)octa-2,4,6-trien-2-amine (PubChem CID 142583534) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is (2E,4Z,6E)-4-buta-1,3-dien-2-yl-N-methyl-6-(3H-pyrrol-4-yl)octa-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2E,4Z,6E)-4-buta-1,3-dien-2-yl-N-methyl-6-(3H-pyrrol-4-yl)octa-2,4,6-trien-2-amine
PubChem CID142583534
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name(2E,4Z,6E)-4-buta-1,3-dien-2-yl-N-methyl-6-(3H-pyrrol-4-yl)octa-2,4,6-trien-2-amine
SMILESC=CC(=C)C(=C/C(=C\C)C1=CN=CC1)/C=C(\C)NC
InChIInChI=1S/C17H22N2/c1-6-13(3)17(10-14(4)18-5)11-15(7-2)16-8-9-19-12-16/h6-7,9-12,18H,1,3,8H2,2,4-5H3/b14-10+,15-7+,17-11-
InChIKeyWXYPECPKFVSNMH-HTZYYBSESA-N
XLogP4.08
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4Z,6E)-4-buta-1,3-dien-2-yl-N-methyl-6-(3H-pyrrol-4-yl)octa-2,4,6-trien-2-amine with MolForge

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Related Compounds

(2E,4E)-N-[(1E,3Z)-2-ethenyl-5-methyliminopenta-1,3-dienyl]-4-fluorohepta-2,4,6-trien-2-amine
CID 138713182
Methyl-[7-(methylamino)hepta-4,6-dienylidene]azanium
CID 59917211
Methyl-[5,6,7,9-tetramethyl-13-(methylamino)trideca-2,4,6,8,10,12-hexaenylidene]azanium
CID 59929322
Methyl-[5,6,7-trimethyl-11-(methylamino)undeca-2,4,6,8,10-pentaenylidene]azanium
CID 59929349
Methyl-[4,5,6,7,8-pentamethyl-11-(methylamino)undeca-2,4,6,8,10-pentaenylidene]azanium
CID 59952362
[(2Z)-2,3-dimethyl-7-(methylamino)hepta-2,4,6-trienylidene]-propan-2-ylazanium
CID 59970359
N-methyl-2-[(1E,3Z,5Z)-5-methylhepta-1,3,5-trienyl]iminoethanamine
CID 88538338
(3Z,5E)-N,4,6-trimethyl-9-methyliminonona-3,5-dien-5-amine
CID 89390271
(Z)-1-[(7E)-3-methyl-4-azabicyclo[6.3.0]undeca-1,2,4,7,10-pentaen-7-yl]prop-1-en-2-amine
CID 117662519
N-methyl-3-(2-methylidene-1H-pyrrol-3-ylidene)propan-1-imine
CID 123150234
(E)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]imino-N,2-dimethylbut-1-en-1-amine
CID 129215300
(2E,5E)-N,3-dimethyl-4-methylimino-5-[(propan-2-ylideneamino)methylidene]hepta-2,6-dien-2-amine
CID 134567726

Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E)-4-buta-1,3-dien-2-yl-N-methyl-6-(3H-pyrrol-4-yl)octa-2,4,6-trien-2-amine?
The IUPAC name of (2E,4Z,6E)-4-buta-1,3-dien-2-yl-N-methyl-6-(3H-pyrrol-4-yl)octa-2,4,6-trien-2-amine (CID 142583534) is (2E,4Z,6E)-4-buta-1,3-dien-2-yl-N-methyl-6-(3H-pyrrol-4-yl)octa-2,4,6-trien-2-amine.
What is the SMILES notation for (2E,4Z,6E)-4-buta-1,3-dien-2-yl-N-methyl-6-(3H-pyrrol-4-yl)octa-2,4,6-trien-2-amine?
The canonical SMILES for (2E,4Z,6E)-4-buta-1,3-dien-2-yl-N-methyl-6-(3H-pyrrol-4-yl)octa-2,4,6-trien-2-amine is C=CC(=C)C(=C/C(=C\C)C1=CN=CC1)/C=C(\C)NC.
What is the InChIKey of (2E,4Z,6E)-4-buta-1,3-dien-2-yl-N-methyl-6-(3H-pyrrol-4-yl)octa-2,4,6-trien-2-amine?
The InChIKey is WXYPECPKFVSNMH-HTZYYBSESA-N. The full InChI is InChI=1S/C17H22N2/c1-6-13(3)17(10-14(4)18-5)11-15(7-2)16-8-9-19-12-16/h6-7,9-12,18H,1,3,8H2,2,4-5H3/b14-10+,15-7+,17-11-.
What are the key properties of (2E,4Z,6E)-4-buta-1,3-dien-2-yl-N-methyl-6-(3H-pyrrol-4-yl)octa-2,4,6-trien-2-amine?
(2E,4Z,6E)-4-buta-1,3-dien-2-yl-N-methyl-6-(3H-pyrrol-4-yl)octa-2,4,6-trien-2-amine has a molecular weight of 254.38 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-4-buta-1,3-dien-2-yl-N-methyl-6-(3H-pyrrol-4-yl)octa-2,4,6-trien-2-amine is sourced from PubChem (CID 142583534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).