4-[(Z)-3-aminoprop-1-enyl]-3-methyl-1,2-dihydropyrrol-5-one;ethane;ethene;5-(methylamino)pentanal

C18H35N3O2 — CID 142368957

IUPAC4-[(Z)-3-aminoprop-1-enyl]-3-methyl-1,2-dihydropyrrol-5-one;ethane;ethene;5-(methylamino)pentanal
SMILESC=C.CC.CC1=C(/C=C\CN)C(=O)NC1.CNCCCCC=O
InChIInChI=1S/C8H12N2O.C6H13NO.C2H6.C2H4/c1-6-5-10-8(11)7(6)3-2-4-9;1-7-5-3-2-4-6-8;2*1-2/h2-3H,4-5,9H2,1H3,(H,10,11);6-7H,2-5H2,1H3;1-2H3;1-2H2/b3-2-;;;
InChIKeyRXRLDDWMMLVDCB-GDNGEXCGSA-N
MW325.50 g/mol
LogP2.35
Rot. Bonds7

About 4-[(Z)-3-aminoprop-1-enyl]-3-methyl-1,2-dihydropyrrol-5-one;ethane;ethene;5-(methylamino)pentanal

4-[(Z)-3-aminoprop-1-enyl]-3-methyl-1,2-dihydropyrrol-5-one;ethane;ethene;5-(methylamino)pentanal (PubChem CID 142368957) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 4-[(Z)-3-aminoprop-1-enyl]-3-methyl-1,2-dihydropyrrol-5-one;ethane;ethene;5-(methylamino)pentanal.

Molecular Properties

Compound Name4-[(Z)-3-aminoprop-1-enyl]-3-methyl-1,2-dihydropyrrol-5-one;ethane;ethene;5-(methylamino)pentanal
PubChem CID142368957
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Name4-[(Z)-3-aminoprop-1-enyl]-3-methyl-1,2-dihydropyrrol-5-one;ethane;ethene;5-(methylamino)pentanal
SMILESC=C.CC.CC1=C(/C=C\CN)C(=O)NC1.CNCCCCC=O
InChIInChI=1S/C8H12N2O.C6H13NO.C2H6.C2H4/c1-6-5-10-8(11)7(6)3-2-4-9;1-7-5-3-2-4-6-8;2*1-2/h2-3H,4-5,9H2,1H3,(H,10,11);6-7H,2-5H2,1H3;1-2H3;1-2H2/b3-2-;;;
InChIKeyRXRLDDWMMLVDCB-GDNGEXCGSA-N
XLogP2.35
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 52.35
H-Bond Donors ≤ 53
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-aminoprop-1-enyl]-3-methyl-1,2-dihydropyrrol-5-one;ethane;ethene;5-(methylamino)pentanal?
The IUPAC name of 4-[(Z)-3-aminoprop-1-enyl]-3-methyl-1,2-dihydropyrrol-5-one;ethane;ethene;5-(methylamino)pentanal (CID 142368957) is 4-[(Z)-3-aminoprop-1-enyl]-3-methyl-1,2-dihydropyrrol-5-one;ethane;ethene;5-(methylamino)pentanal.
What is the SMILES notation for 4-[(Z)-3-aminoprop-1-enyl]-3-methyl-1,2-dihydropyrrol-5-one;ethane;ethene;5-(methylamino)pentanal?
The canonical SMILES for 4-[(Z)-3-aminoprop-1-enyl]-3-methyl-1,2-dihydropyrrol-5-one;ethane;ethene;5-(methylamino)pentanal is C=C.CC.CC1=C(/C=C\CN)C(=O)NC1.CNCCCCC=O.
What is the InChIKey of 4-[(Z)-3-aminoprop-1-enyl]-3-methyl-1,2-dihydropyrrol-5-one;ethane;ethene;5-(methylamino)pentanal?
The InChIKey is RXRLDDWMMLVDCB-GDNGEXCGSA-N. The full InChI is InChI=1S/C8H12N2O.C6H13NO.C2H6.C2H4/c1-6-5-10-8(11)7(6)3-2-4-9;1-7-5-3-2-4-6-8;2*1-2/h2-3H,4-5,9H2,1H3,(H,10,11);6-7H,2-5H2,1H3;1-2H3;1-2H2/b3-2-;;;.
What are the key properties of 4-[(Z)-3-aminoprop-1-enyl]-3-methyl-1,2-dihydropyrrol-5-one;ethane;ethene;5-(methylamino)pentanal?
4-[(Z)-3-aminoprop-1-enyl]-3-methyl-1,2-dihydropyrrol-5-one;ethane;ethene;5-(methylamino)pentanal has a molecular weight of 325.50 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-aminoprop-1-enyl]-3-methyl-1,2-dihydropyrrol-5-one;ethane;ethene;5-(methylamino)pentanal is sourced from PubChem (CID 142368957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).