1-[(E)-2-(3-cyclohexa-1,5-dien-1-ylpropylamino)but-2-enoyl]-5-methylidenepyrrolidine-2-carbaldehyde;ethane;methanamine

C22H37N3O2 — CID 178138494

IUPAC1-[(E)-2-(3-cyclohexa-1,5-dien-1-ylpropylamino)but-2-enoyl]-5-methylidenepyrrolidine-2-carbaldehyde;ethane;methanamine
SMILESC=C1CCC(C=O)N1C(=O)/C(=C\C)NCCCC1=CCCC=C1.CC.CN
InChIInChI=1S/C19H26N2O2.C2H6.CH5N/c1-3-18(19(23)21-15(2)11-12-17(21)14-22)20-13-7-10-16-8-5-4-6-9-16;2*1-2/h3,5,8-9,14,17,20H,2,4,6-7,10-13H2,1H3;1-2H3;2H2,1H3/b18-3+;;
InChIKeyRTFRJISUVMKHFZ-CRLFTPMMSA-N
MW375.56 g/mol
LogP3.84
Rot. Bonds7

About 1-[(E)-2-(3-cyclohexa-1,5-dien-1-ylpropylamino)but-2-enoyl]-5-methylidenepyrrolidine-2-carbaldehyde;ethane;methanamine

1-[(E)-2-(3-cyclohexa-1,5-dien-1-ylpropylamino)but-2-enoyl]-5-methylidenepyrrolidine-2-carbaldehyde;ethane;methanamine (PubChem CID 178138494) has the molecular formula C22H37N3O2 and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-[(E)-2-(3-cyclohexa-1,5-dien-1-ylpropylamino)but-2-enoyl]-5-methylidenepyrrolidine-2-carbaldehyde;ethane;methanamine.

Molecular Properties

Compound Name1-[(E)-2-(3-cyclohexa-1,5-dien-1-ylpropylamino)but-2-enoyl]-5-methylidenepyrrolidine-2-carbaldehyde;ethane;methanamine
PubChem CID178138494
Molecular FormulaC22H37N3O2
Molecular Weight375.56 g/mol
Exact Mass375.29
IUPAC Name1-[(E)-2-(3-cyclohexa-1,5-dien-1-ylpropylamino)but-2-enoyl]-5-methylidenepyrrolidine-2-carbaldehyde;ethane;methanamine
SMILESC=C1CCC(C=O)N1C(=O)/C(=C\C)NCCCC1=CCCC=C1.CC.CN
InChIInChI=1S/C19H26N2O2.C2H6.CH5N/c1-3-18(19(23)21-15(2)11-12-17(21)14-22)20-13-7-10-16-8-5-4-6-9-16;2*1-2/h3,5,8-9,14,17,20H,2,4,6-7,10-13H2,1H3;1-2H3;2H2,1H3/b18-3+;;
InChIKeyRTFRJISUVMKHFZ-CRLFTPMMSA-N
XLogP3.84
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 45498145
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CID 56703341
CID 56703341
CID 59975151
CID 59975151
CID 69539434
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CID 88274944
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CID 88275190
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CID 88275200
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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(3-cyclohexa-1,5-dien-1-ylpropylamino)but-2-enoyl]-5-methylidenepyrrolidine-2-carbaldehyde;ethane;methanamine?
The IUPAC name of 1-[(E)-2-(3-cyclohexa-1,5-dien-1-ylpropylamino)but-2-enoyl]-5-methylidenepyrrolidine-2-carbaldehyde;ethane;methanamine (CID 178138494) is 1-[(E)-2-(3-cyclohexa-1,5-dien-1-ylpropylamino)but-2-enoyl]-5-methylidenepyrrolidine-2-carbaldehyde;ethane;methanamine.
What is the SMILES notation for 1-[(E)-2-(3-cyclohexa-1,5-dien-1-ylpropylamino)but-2-enoyl]-5-methylidenepyrrolidine-2-carbaldehyde;ethane;methanamine?
The canonical SMILES for 1-[(E)-2-(3-cyclohexa-1,5-dien-1-ylpropylamino)but-2-enoyl]-5-methylidenepyrrolidine-2-carbaldehyde;ethane;methanamine is C=C1CCC(C=O)N1C(=O)/C(=C\C)NCCCC1=CCCC=C1.CC.CN.
What is the InChIKey of 1-[(E)-2-(3-cyclohexa-1,5-dien-1-ylpropylamino)but-2-enoyl]-5-methylidenepyrrolidine-2-carbaldehyde;ethane;methanamine?
The InChIKey is RTFRJISUVMKHFZ-CRLFTPMMSA-N. The full InChI is InChI=1S/C19H26N2O2.C2H6.CH5N/c1-3-18(19(23)21-15(2)11-12-17(21)14-22)20-13-7-10-16-8-5-4-6-9-16;2*1-2/h3,5,8-9,14,17,20H,2,4,6-7,10-13H2,1H3;1-2H3;2H2,1H3/b18-3+;;.
What are the key properties of 1-[(E)-2-(3-cyclohexa-1,5-dien-1-ylpropylamino)but-2-enoyl]-5-methylidenepyrrolidine-2-carbaldehyde;ethane;methanamine?
1-[(E)-2-(3-cyclohexa-1,5-dien-1-ylpropylamino)but-2-enoyl]-5-methylidenepyrrolidine-2-carbaldehyde;ethane;methanamine has a molecular weight of 375.56 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(3-cyclohexa-1,5-dien-1-ylpropylamino)but-2-enoyl]-5-methylidenepyrrolidine-2-carbaldehyde;ethane;methanamine is sourced from PubChem (CID 178138494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).