N-[2-[[(3E,5Z,7Z)-7-ethenyl-5-(2-fluoropropylidene)nona-1,3,7-trien-4-yl]amino]prop-2-enyl]-N-methylacetamide

C20H29FN2O — CID 135161418

IUPACN-[2-[[(3E,5Z,7Z)-7-ethenyl-5-(2-fluoropropylidene)nona-1,3,7-trien-4-yl]amino]prop-2-enyl]-N-methylacetamide
SMILESC=C/C=C(NC(=C)CN(C)C(C)=O)\C(=C/C(C)F)C/C(C=C)=C/C
InChIInChI=1S/C20H29FN2O/c1-8-11-20(22-16(5)14-23(7)17(6)24)19(12-15(4)21)13-18(9-2)10-3/h8-12,15,22H,1-2,5,13-14H2,3-4,6-7H3/b18-10+,19-12-,20-11+
InChIKeyWRCMICJINSKQQF-DBWZVHPFSA-N
MW332.46 g/mol
LogP4.44
Rot. Bonds10

About N-[2-[[(3E,5Z,7Z)-7-ethenyl-5-(2-fluoropropylidene)nona-1,3,7-trien-4-yl]amino]prop-2-enyl]-N-methylacetamide

N-[2-[[(3E,5Z,7Z)-7-ethenyl-5-(2-fluoropropylidene)nona-1,3,7-trien-4-yl]amino]prop-2-enyl]-N-methylacetamide (PubChem CID 135161418) has the molecular formula C20H29FN2O and a molecular weight of 332.46 g/mol. Its IUPAC name is N-[2-[[(3E,5Z,7Z)-7-ethenyl-5-(2-fluoropropylidene)nona-1,3,7-trien-4-yl]amino]prop-2-enyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[[(3E,5Z,7Z)-7-ethenyl-5-(2-fluoropropylidene)nona-1,3,7-trien-4-yl]amino]prop-2-enyl]-N-methylacetamide
PubChem CID135161418
Molecular FormulaC20H29FN2O
Molecular Weight332.46 g/mol
Exact Mass332.23
IUPAC NameN-[2-[[(3E,5Z,7Z)-7-ethenyl-5-(2-fluoropropylidene)nona-1,3,7-trien-4-yl]amino]prop-2-enyl]-N-methylacetamide
SMILESC=C/C=C(NC(=C)CN(C)C(C)=O)\C(=C/C(C)F)C/C(C=C)=C/C
InChIInChI=1S/C20H29FN2O/c1-8-11-20(22-16(5)14-23(7)17(6)24)19(12-15(4)21)13-18(9-2)10-3/h8-12,15,22H,1-2,5,13-14H2,3-4,6-7H3/b18-10+,19-12-,20-11+
InChIKeyWRCMICJINSKQQF-DBWZVHPFSA-N
XLogP4.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 54.44
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 N-[2-[[(3E,5Z,7Z)-7-ethenyl-5-(2-fluoropropylidene)nona-1,3,7-trien-4-yl]amino]prop-2-enyl]-N-methylacetamide?
The IUPAC name of N-[2-[[(3E,5Z,7Z)-7-ethenyl-5-(2-fluoropropylidene)nona-1,3,7-trien-4-yl]amino]prop-2-enyl]-N-methylacetamide (CID 135161418) is N-[2-[[(3E,5Z,7Z)-7-ethenyl-5-(2-fluoropropylidene)nona-1,3,7-trien-4-yl]amino]prop-2-enyl]-N-methylacetamide.
What is the SMILES notation for N-[2-[[(3E,5Z,7Z)-7-ethenyl-5-(2-fluoropropylidene)nona-1,3,7-trien-4-yl]amino]prop-2-enyl]-N-methylacetamide?
The canonical SMILES for N-[2-[[(3E,5Z,7Z)-7-ethenyl-5-(2-fluoropropylidene)nona-1,3,7-trien-4-yl]amino]prop-2-enyl]-N-methylacetamide is C=C/C=C(NC(=C)CN(C)C(C)=O)\C(=C/C(C)F)C/C(C=C)=C/C.
What is the InChIKey of N-[2-[[(3E,5Z,7Z)-7-ethenyl-5-(2-fluoropropylidene)nona-1,3,7-trien-4-yl]amino]prop-2-enyl]-N-methylacetamide?
The InChIKey is WRCMICJINSKQQF-DBWZVHPFSA-N. The full InChI is InChI=1S/C20H29FN2O/c1-8-11-20(22-16(5)14-23(7)17(6)24)19(12-15(4)21)13-18(9-2)10-3/h8-12,15,22H,1-2,5,13-14H2,3-4,6-7H3/b18-10+,19-12-,20-11+.
What are the key properties of N-[2-[[(3E,5Z,7Z)-7-ethenyl-5-(2-fluoropropylidene)nona-1,3,7-trien-4-yl]amino]prop-2-enyl]-N-methylacetamide?
N-[2-[[(3E,5Z,7Z)-7-ethenyl-5-(2-fluoropropylidene)nona-1,3,7-trien-4-yl]amino]prop-2-enyl]-N-methylacetamide has a molecular weight of 332.46 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3E,5Z,7Z)-7-ethenyl-5-(2-fluoropropylidene)nona-1,3,7-trien-4-yl]amino]prop-2-enyl]-N-methylacetamide is sourced from PubChem (CID 135161418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).