(2Z,4Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-methylhexa-2,4-dien-1-one;ethane;propane

C20H37N3O2 — CID 171811444

IUPAC(2Z,4Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-methylhexa-2,4-dien-1-one;ethane;propane
SMILESC/C=C(C)\C=C(/N)C(=O)N1CCN(C(=O)C2CC2)CC1.CC.CCC
InChIInChI=1S/C15H23N3O2.C3H8.C2H6/c1-3-11(2)10-13(16)15(20)18-8-6-17(7-9-18)14(19)12-4-5-12;1-3-2;1-2/h3,10,12H,4-9,16H2,1-2H3;3H2,1-2H3;1-2H3/b11-3-,13-10-;;
InChIKeyFOFUGHIJYCPRND-FBDHESRISA-N
MW351.54 g/mol
LogP3.32
Rot. Bonds3

About (2Z,4Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-methylhexa-2,4-dien-1-one;ethane;propane

(2Z,4Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-methylhexa-2,4-dien-1-one;ethane;propane (PubChem CID 171811444) has the molecular formula C20H37N3O2 and a molecular weight of 351.54 g/mol. Its IUPAC name is (2Z,4Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-methylhexa-2,4-dien-1-one;ethane;propane.

Molecular Properties

Compound Name(2Z,4Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-methylhexa-2,4-dien-1-one;ethane;propane
PubChem CID171811444
Molecular FormulaC20H37N3O2
Molecular Weight351.54 g/mol
Exact Mass351.29
IUPAC Name(2Z,4Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-methylhexa-2,4-dien-1-one;ethane;propane
SMILESC/C=C(C)\C=C(/N)C(=O)N1CCN(C(=O)C2CC2)CC1.CC.CCC
InChIInChI=1S/C15H23N3O2.C3H8.C2H6/c1-3-11(2)10-13(16)15(20)18-8-6-17(7-9-18)14(19)12-4-5-12;1-3-2;1-2/h3,10,12H,4-9,16H2,1-2H3;3H2,1-2H3;1-2H3/b11-3-,13-10-;;
InChIKeyFOFUGHIJYCPRND-FBDHESRISA-N
XLogP3.32
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-diene-1-carboxamide
CID 130254449
(2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one
CID 171811098
5-amino-1-(cyclopropylmethyl)-N-methyl-6-oxopyridine-3-carboxamide
CID 130268904
3-Amino-1-(2-cyclopropylethyl)-5-methylpyridin-2-one
CID 130269371
(2E,4E)-2,5-dimethyl-6-oxo-N-[(2E,4E)-3-piperidin-1-ylhepta-2,4-dien-4-yl]hepta-2,4-dienamide;ethane
CID 142962020
1-[(3E)-3-[2-(2-amino-5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-enylidene]-4-(cyclopropanecarbonyl)-6-methyl-2-methylidenepiperazin-1-yl]ethanone
CID 146340692
3-propan-2-yl-6-[(4-prop-2-enoylpiperazin-1-yl)methyl]-1H-pyridin-2-one
CID 154591604
3-ethyl-6-[(4-prop-2-enoylpiperazin-1-yl)methyl]-1H-pyridin-2-one
CID 154974996
(2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one;propane
CID 171811097
CID 171811358
CID 171811358
(4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one;ethane
CID 172566054
(Z)-4-(ethylamino)-3-methyl-2-methylidene-5-[(6Z,8E)-4-methyl-2-oxo-1H-azonin-3-ylidene]-N-[2-(4-prop-2-enylpiperazin-1-yl)ethyl]pent-3-enamide
CID 173926019

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-methylhexa-2,4-dien-1-one;ethane;propane?
The IUPAC name of (2Z,4Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-methylhexa-2,4-dien-1-one;ethane;propane (CID 171811444) is (2Z,4Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-methylhexa-2,4-dien-1-one;ethane;propane.
What is the SMILES notation for (2Z,4Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-methylhexa-2,4-dien-1-one;ethane;propane?
The canonical SMILES for (2Z,4Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-methylhexa-2,4-dien-1-one;ethane;propane is C/C=C(C)\C=C(/N)C(=O)N1CCN(C(=O)C2CC2)CC1.CC.CCC.
What is the InChIKey of (2Z,4Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-methylhexa-2,4-dien-1-one;ethane;propane?
The InChIKey is FOFUGHIJYCPRND-FBDHESRISA-N. The full InChI is InChI=1S/C15H23N3O2.C3H8.C2H6/c1-3-11(2)10-13(16)15(20)18-8-6-17(7-9-18)14(19)12-4-5-12;1-3-2;1-2/h3,10,12H,4-9,16H2,1-2H3;3H2,1-2H3;1-2H3/b11-3-,13-10-;;.
What are the key properties of (2Z,4Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-methylhexa-2,4-dien-1-one;ethane;propane?
(2Z,4Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-methylhexa-2,4-dien-1-one;ethane;propane has a molecular weight of 351.54 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-methylhexa-2,4-dien-1-one;ethane;propane is sourced from PubChem (CID 171811444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).