2-ethenyl-9-[4-(methylamino)phenyl]-3-[(Z)-prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undec-2-en-5-one

C20H25N3O2 — CID 145015377

IUPAC2-ethenyl-9-[4-(methylamino)phenyl]-3-[(Z)-prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undec-2-en-5-one
SMILESC=CC1=C(/C=C\C)NC(=O)C2(CCN(c3ccc(NC)cc3)CC2)O1
InChIInChI=1S/C20H25N3O2/c1-4-6-17-18(5-2)25-20(19(24)22-17)11-13-23(14-12-20)16-9-7-15(21-3)8-10-16/h4-10,21H,2,11-14H2,1,3H3,(H,22,24)/b6-4-
InChIKeyKAPXBARLNWCMEI-XQRVVYSFSA-N
MW339.44 g/mol
LogP3.19
Rot. Bonds4

About 2-ethenyl-9-[4-(methylamino)phenyl]-3-[(Z)-prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undec-2-en-5-one

2-ethenyl-9-[4-(methylamino)phenyl]-3-[(Z)-prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undec-2-en-5-one (PubChem CID 145015377) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-ethenyl-9-[4-(methylamino)phenyl]-3-[(Z)-prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undec-2-en-5-one.

Molecular Properties

Compound Name2-ethenyl-9-[4-(methylamino)phenyl]-3-[(Z)-prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undec-2-en-5-one
PubChem CID145015377
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name2-ethenyl-9-[4-(methylamino)phenyl]-3-[(Z)-prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undec-2-en-5-one
SMILESC=CC1=C(/C=C\C)NC(=O)C2(CCN(c3ccc(NC)cc3)CC2)O1
InChIInChI=1S/C20H25N3O2/c1-4-6-17-18(5-2)25-20(19(24)22-17)11-13-23(14-12-20)16-9-7-15(21-3)8-10-16/h4-10,21H,2,11-14H2,1,3H3,(H,22,24)/b6-4-
InChIKeyKAPXBARLNWCMEI-XQRVVYSFSA-N
XLogP3.19
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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CID 130459860
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N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)aniline
CID 177186212
4-(4-morpholin-4-ylphenyl)piperazine-2,6-dione
CID 63787858
propane;prop-1-ene;1-[4-[(E)-prop-1-enyl]phenyl]piperazine
CID 165119278
N-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]aniline
CID 112722053
ethane;propane;prop-1-ene;1-[4-[(E)-prop-1-enyl]phenyl]piperazine
CID 165119276
1-[4-(methylamino)phenyl]pyrrolidin-2-one
CID 54310012
1-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-morpholin-4-ylphenyl)hydrazine
CID 123306233
N-(2,2-dimethylpropyl)-4-morpholin-4-ylaniline
CID 20785895
1-[4-(methylamino)phenyl]pyrrolidin-3-amine
CID 89019362
1-[4-(methylamino)phenyl]pyrrole-2,5-dione
CID 86170375

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-9-[4-(methylamino)phenyl]-3-[(Z)-prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undec-2-en-5-one?
The IUPAC name of 2-ethenyl-9-[4-(methylamino)phenyl]-3-[(Z)-prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undec-2-en-5-one (CID 145015377) is 2-ethenyl-9-[4-(methylamino)phenyl]-3-[(Z)-prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undec-2-en-5-one.
What is the SMILES notation for 2-ethenyl-9-[4-(methylamino)phenyl]-3-[(Z)-prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undec-2-en-5-one?
The canonical SMILES for 2-ethenyl-9-[4-(methylamino)phenyl]-3-[(Z)-prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undec-2-en-5-one is C=CC1=C(/C=C\C)NC(=O)C2(CCN(c3ccc(NC)cc3)CC2)O1.
What is the InChIKey of 2-ethenyl-9-[4-(methylamino)phenyl]-3-[(Z)-prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undec-2-en-5-one?
The InChIKey is KAPXBARLNWCMEI-XQRVVYSFSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-4-6-17-18(5-2)25-20(19(24)22-17)11-13-23(14-12-20)16-9-7-15(21-3)8-10-16/h4-10,21H,2,11-14H2,1,3H3,(H,22,24)/b6-4-.
What are the key properties of 2-ethenyl-9-[4-(methylamino)phenyl]-3-[(Z)-prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undec-2-en-5-one?
2-ethenyl-9-[4-(methylamino)phenyl]-3-[(Z)-prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undec-2-en-5-one has a molecular weight of 339.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-9-[4-(methylamino)phenyl]-3-[(Z)-prop-1-enyl]-1-oxa-4,9-diazaspiro[5.5]undec-2-en-5-one is sourced from PubChem (CID 145015377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).