(2E,5Z)-1-[(3E,4Z)-3-(2-aminoprop-2-enylidene)-4-propylidenepiperidin-1-yl]-4-methyl-7-methyliminohepta-2,5-dien-1-one

C20H29N3O — CID 137427718

IUPAC(2E,5Z)-1-[(3E,4Z)-3-(2-aminoprop-2-enylidene)-4-propylidenepiperidin-1-yl]-4-methyl-7-methyliminohepta-2,5-dien-1-one
SMILESC=C(N)/C=C1/CN(C(=O)/C=C/C(C)/C=C\C=N\C)CC/C1=C/CC
InChIInChI=1S/C20H29N3O/c1-5-7-18-11-13-23(15-19(18)14-17(3)21)20(24)10-9-16(2)8-6-12-22-4/h6-10,12,14,16H,3,5,11,13,15,21H2,1-2,4H3/b8-6-,10-9+,18-7-,19-14-,22-12+
InChIKeyLIOWCEWYRQFSEY-IQVIHYETSA-N
MW327.47 g/mol
LogP3.40
Rot. Bonds6

About (2E,5Z)-1-[(3E,4Z)-3-(2-aminoprop-2-enylidene)-4-propylidenepiperidin-1-yl]-4-methyl-7-methyliminohepta-2,5-dien-1-one

(2E,5Z)-1-[(3E,4Z)-3-(2-aminoprop-2-enylidene)-4-propylidenepiperidin-1-yl]-4-methyl-7-methyliminohepta-2,5-dien-1-one (PubChem CID 137427718) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is (2E,5Z)-1-[(3E,4Z)-3-(2-aminoprop-2-enylidene)-4-propylidenepiperidin-1-yl]-4-methyl-7-methyliminohepta-2,5-dien-1-one.

Molecular Properties

Compound Name(2E,5Z)-1-[(3E,4Z)-3-(2-aminoprop-2-enylidene)-4-propylidenepiperidin-1-yl]-4-methyl-7-methyliminohepta-2,5-dien-1-one
PubChem CID137427718
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name(2E,5Z)-1-[(3E,4Z)-3-(2-aminoprop-2-enylidene)-4-propylidenepiperidin-1-yl]-4-methyl-7-methyliminohepta-2,5-dien-1-one
SMILESC=C(N)/C=C1/CN(C(=O)/C=C/C(C)/C=C\C=N\C)CC/C1=C/CC
InChIInChI=1S/C20H29N3O/c1-5-7-18-11-13-23(15-19(18)14-17(3)21)20(24)10-9-16(2)8-6-12-22-4/h6-10,12,14,16H,3,5,11,13,15,21H2,1-2,4H3/b8-6-,10-9+,18-7-,19-14-,22-12+
InChIKeyLIOWCEWYRQFSEY-IQVIHYETSA-N
XLogP3.40
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-1-[(3E,4Z)-3-(2-aminoprop-2-enylidene)-4-propylidenepiperidin-1-yl]-4-methyl-7-methyliminohepta-2,5-dien-1-one?
The IUPAC name of (2E,5Z)-1-[(3E,4Z)-3-(2-aminoprop-2-enylidene)-4-propylidenepiperidin-1-yl]-4-methyl-7-methyliminohepta-2,5-dien-1-one (CID 137427718) is (2E,5Z)-1-[(3E,4Z)-3-(2-aminoprop-2-enylidene)-4-propylidenepiperidin-1-yl]-4-methyl-7-methyliminohepta-2,5-dien-1-one.
What is the SMILES notation for (2E,5Z)-1-[(3E,4Z)-3-(2-aminoprop-2-enylidene)-4-propylidenepiperidin-1-yl]-4-methyl-7-methyliminohepta-2,5-dien-1-one?
The canonical SMILES for (2E,5Z)-1-[(3E,4Z)-3-(2-aminoprop-2-enylidene)-4-propylidenepiperidin-1-yl]-4-methyl-7-methyliminohepta-2,5-dien-1-one is C=C(N)/C=C1/CN(C(=O)/C=C/C(C)/C=C\C=N\C)CC/C1=C/CC.
What is the InChIKey of (2E,5Z)-1-[(3E,4Z)-3-(2-aminoprop-2-enylidene)-4-propylidenepiperidin-1-yl]-4-methyl-7-methyliminohepta-2,5-dien-1-one?
The InChIKey is LIOWCEWYRQFSEY-IQVIHYETSA-N. The full InChI is InChI=1S/C20H29N3O/c1-5-7-18-11-13-23(15-19(18)14-17(3)21)20(24)10-9-16(2)8-6-12-22-4/h6-10,12,14,16H,3,5,11,13,15,21H2,1-2,4H3/b8-6-,10-9+,18-7-,19-14-,22-12+.
What are the key properties of (2E,5Z)-1-[(3E,4Z)-3-(2-aminoprop-2-enylidene)-4-propylidenepiperidin-1-yl]-4-methyl-7-methyliminohepta-2,5-dien-1-one?
(2E,5Z)-1-[(3E,4Z)-3-(2-aminoprop-2-enylidene)-4-propylidenepiperidin-1-yl]-4-methyl-7-methyliminohepta-2,5-dien-1-one has a molecular weight of 327.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-1-[(3E,4Z)-3-(2-aminoprop-2-enylidene)-4-propylidenepiperidin-1-yl]-4-methyl-7-methyliminohepta-2,5-dien-1-one is sourced from PubChem (CID 137427718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).