1-[4-ethenyl-3-[methyl-[(2E)-3-methylpenta-2,4-dien-2-yl]amino]cyclohepta-1,3,5-trien-1-yl]ethanone;prop-1-ene

C21H29NO — CID 142848391

IUPAC1-[4-ethenyl-3-[methyl-[(2E)-3-methylpenta-2,4-dien-2-yl]amino]cyclohepta-1,3,5-trien-1-yl]ethanone;prop-1-ene
SMILESC=CC.C=CC1=C(N(C)/C(C)=C(\C)C=C)C=C(C(C)=O)CC=C1
InChIInChI=1S/C18H23NO.C3H6/c1-7-13(3)14(4)19(6)18-12-17(15(5)20)11-9-10-16(18)8-2;1-3-2/h7-10,12H,1-2,11H2,3-6H3;3H,1H2,2H3/b14-13+;
InChIKeyZRFDVKRYTSFVTB-IERUDJENSA-N
MW311.47 g/mol
LogP5.51
Rot. Bonds5

About 1-[4-ethenyl-3-[methyl-[(2E)-3-methylpenta-2,4-dien-2-yl]amino]cyclohepta-1,3,5-trien-1-yl]ethanone;prop-1-ene

1-[4-ethenyl-3-[methyl-[(2E)-3-methylpenta-2,4-dien-2-yl]amino]cyclohepta-1,3,5-trien-1-yl]ethanone;prop-1-ene (PubChem CID 142848391) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 1-[4-ethenyl-3-[methyl-[(2E)-3-methylpenta-2,4-dien-2-yl]amino]cyclohepta-1,3,5-trien-1-yl]ethanone;prop-1-ene.

Molecular Properties

Compound Name1-[4-ethenyl-3-[methyl-[(2E)-3-methylpenta-2,4-dien-2-yl]amino]cyclohepta-1,3,5-trien-1-yl]ethanone;prop-1-ene
PubChem CID142848391
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name1-[4-ethenyl-3-[methyl-[(2E)-3-methylpenta-2,4-dien-2-yl]amino]cyclohepta-1,3,5-trien-1-yl]ethanone;prop-1-ene
SMILESC=CC.C=CC1=C(N(C)/C(C)=C(\C)C=C)C=C(C(C)=O)CC=C1
InChIInChI=1S/C18H23NO.C3H6/c1-7-13(3)14(4)19(6)18-12-17(15(5)20)11-9-10-16(18)8-2;1-3-2/h7-10,12H,1-2,11H2,3-6H3;3H,1H2,2H3/b14-13+;
InChIKeyZRFDVKRYTSFVTB-IERUDJENSA-N
XLogP5.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethenyl-3-[methyl-[(2E)-3-methylpenta-2,4-dien-2-yl]amino]cyclohepta-1,3,5-trien-1-yl]ethanone;prop-1-ene?
The IUPAC name of 1-[4-ethenyl-3-[methyl-[(2E)-3-methylpenta-2,4-dien-2-yl]amino]cyclohepta-1,3,5-trien-1-yl]ethanone;prop-1-ene (CID 142848391) is 1-[4-ethenyl-3-[methyl-[(2E)-3-methylpenta-2,4-dien-2-yl]amino]cyclohepta-1,3,5-trien-1-yl]ethanone;prop-1-ene.
What is the SMILES notation for 1-[4-ethenyl-3-[methyl-[(2E)-3-methylpenta-2,4-dien-2-yl]amino]cyclohepta-1,3,5-trien-1-yl]ethanone;prop-1-ene?
The canonical SMILES for 1-[4-ethenyl-3-[methyl-[(2E)-3-methylpenta-2,4-dien-2-yl]amino]cyclohepta-1,3,5-trien-1-yl]ethanone;prop-1-ene is C=CC.C=CC1=C(N(C)/C(C)=C(\C)C=C)C=C(C(C)=O)CC=C1.
What is the InChIKey of 1-[4-ethenyl-3-[methyl-[(2E)-3-methylpenta-2,4-dien-2-yl]amino]cyclohepta-1,3,5-trien-1-yl]ethanone;prop-1-ene?
The InChIKey is ZRFDVKRYTSFVTB-IERUDJENSA-N. The full InChI is InChI=1S/C18H23NO.C3H6/c1-7-13(3)14(4)19(6)18-12-17(15(5)20)11-9-10-16(18)8-2;1-3-2/h7-10,12H,1-2,11H2,3-6H3;3H,1H2,2H3/b14-13+;.
What are the key properties of 1-[4-ethenyl-3-[methyl-[(2E)-3-methylpenta-2,4-dien-2-yl]amino]cyclohepta-1,3,5-trien-1-yl]ethanone;prop-1-ene?
1-[4-ethenyl-3-[methyl-[(2E)-3-methylpenta-2,4-dien-2-yl]amino]cyclohepta-1,3,5-trien-1-yl]ethanone;prop-1-ene has a molecular weight of 311.47 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethenyl-3-[methyl-[(2E)-3-methylpenta-2,4-dien-2-yl]amino]cyclohepta-1,3,5-trien-1-yl]ethanone;prop-1-ene is sourced from PubChem (CID 142848391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).