(4E,6Z)-4-ethenyl-N-methyl-3-(2-methylcyclohepta-1,3,5-trien-1-yl)oxyocta-4,6-dien-1-amine

C19H27NO — CID 143896624

IUPAC(4E,6Z)-4-ethenyl-N-methyl-3-(2-methylcyclohepta-1,3,5-trien-1-yl)oxyocta-4,6-dien-1-amine
SMILESC=C/C(=C\C=C/C)C(CCNC)OC1=C(C)C=CC=CC1
InChIInChI=1S/C19H27NO/c1-5-7-12-17(6-2)19(14-15-20-4)21-18-13-10-8-9-11-16(18)3/h5-12,19-20H,2,13-15H2,1,3-4H3/b7-5-,17-12+
InChIKeyTWDHNFSHRPCUBZ-YQEFMUHYSA-N
MW285.43 g/mol
LogP4.46
Rot. Bonds8

About (4E,6Z)-4-ethenyl-N-methyl-3-(2-methylcyclohepta-1,3,5-trien-1-yl)oxyocta-4,6-dien-1-amine

(4E,6Z)-4-ethenyl-N-methyl-3-(2-methylcyclohepta-1,3,5-trien-1-yl)oxyocta-4,6-dien-1-amine (PubChem CID 143896624) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (4E,6Z)-4-ethenyl-N-methyl-3-(2-methylcyclohepta-1,3,5-trien-1-yl)oxyocta-4,6-dien-1-amine.

Molecular Properties

Compound Name(4E,6Z)-4-ethenyl-N-methyl-3-(2-methylcyclohepta-1,3,5-trien-1-yl)oxyocta-4,6-dien-1-amine
PubChem CID143896624
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name(4E,6Z)-4-ethenyl-N-methyl-3-(2-methylcyclohepta-1,3,5-trien-1-yl)oxyocta-4,6-dien-1-amine
SMILESC=C/C(=C\C=C/C)C(CCNC)OC1=C(C)C=CC=CC1
InChIInChI=1S/C19H27NO/c1-5-7-12-17(6-2)19(14-15-20-4)21-18-13-10-8-9-11-16(18)3/h5-12,19-20H,2,13-15H2,1,3-4H3/b7-5-,17-12+
InChIKeyTWDHNFSHRPCUBZ-YQEFMUHYSA-N
XLogP4.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-4-ethenyl-N-methyl-3-(2-methylcyclohepta-1,3,5-trien-1-yl)oxyocta-4,6-dien-1-amine?
The IUPAC name of (4E,6Z)-4-ethenyl-N-methyl-3-(2-methylcyclohepta-1,3,5-trien-1-yl)oxyocta-4,6-dien-1-amine (CID 143896624) is (4E,6Z)-4-ethenyl-N-methyl-3-(2-methylcyclohepta-1,3,5-trien-1-yl)oxyocta-4,6-dien-1-amine.
What is the SMILES notation for (4E,6Z)-4-ethenyl-N-methyl-3-(2-methylcyclohepta-1,3,5-trien-1-yl)oxyocta-4,6-dien-1-amine?
The canonical SMILES for (4E,6Z)-4-ethenyl-N-methyl-3-(2-methylcyclohepta-1,3,5-trien-1-yl)oxyocta-4,6-dien-1-amine is C=C/C(=C\C=C/C)C(CCNC)OC1=C(C)C=CC=CC1.
What is the InChIKey of (4E,6Z)-4-ethenyl-N-methyl-3-(2-methylcyclohepta-1,3,5-trien-1-yl)oxyocta-4,6-dien-1-amine?
The InChIKey is TWDHNFSHRPCUBZ-YQEFMUHYSA-N. The full InChI is InChI=1S/C19H27NO/c1-5-7-12-17(6-2)19(14-15-20-4)21-18-13-10-8-9-11-16(18)3/h5-12,19-20H,2,13-15H2,1,3-4H3/b7-5-,17-12+.
What are the key properties of (4E,6Z)-4-ethenyl-N-methyl-3-(2-methylcyclohepta-1,3,5-trien-1-yl)oxyocta-4,6-dien-1-amine?
(4E,6Z)-4-ethenyl-N-methyl-3-(2-methylcyclohepta-1,3,5-trien-1-yl)oxyocta-4,6-dien-1-amine has a molecular weight of 285.43 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-4-ethenyl-N-methyl-3-(2-methylcyclohepta-1,3,5-trien-1-yl)oxyocta-4,6-dien-1-amine is sourced from PubChem (CID 143896624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).