2-[(7,8-diethyl-1,5,7,8-tetramethyl-8aH-imidazo[1,2-a]pyridin-6-yl)methylidene]butanenitrile

C20H31N3 — CID 123633675

IUPAC2-[(7,8-diethyl-1,5,7,8-tetramethyl-8aH-imidazo[1,2-a]pyridin-6-yl)methylidene]butanenitrile
SMILESCCC(C#N)=CC1=C(C)N2C=CN(C)C2C(C)(CC)C1(C)CC
InChIInChI=1S/C20H31N3/c1-8-16(14-21)13-17-15(4)23-12-11-22(7)18(23)20(6,10-3)19(17,5)9-2/h11-13,18H,8-10H2,1-7H3
InChIKeyOINMGSOCKQTOGQ-UHFFFAOYSA-N
MW313.49 g/mol
LogP5.01
Rot. Bonds4

About 2-[(7,8-diethyl-1,5,7,8-tetramethyl-8aH-imidazo[1,2-a]pyridin-6-yl)methylidene]butanenitrile

2-[(7,8-diethyl-1,5,7,8-tetramethyl-8aH-imidazo[1,2-a]pyridin-6-yl)methylidene]butanenitrile (PubChem CID 123633675) has the molecular formula C20H31N3 and a molecular weight of 313.49 g/mol. Its IUPAC name is 2-[(7,8-diethyl-1,5,7,8-tetramethyl-8aH-imidazo[1,2-a]pyridin-6-yl)methylidene]butanenitrile.

Molecular Properties

Compound Name2-[(7,8-diethyl-1,5,7,8-tetramethyl-8aH-imidazo[1,2-a]pyridin-6-yl)methylidene]butanenitrile
PubChem CID123633675
Molecular FormulaC20H31N3
Molecular Weight313.49 g/mol
Exact Mass313.25
IUPAC Name2-[(7,8-diethyl-1,5,7,8-tetramethyl-8aH-imidazo[1,2-a]pyridin-6-yl)methylidene]butanenitrile
SMILESCCC(C#N)=CC1=C(C)N2C=CN(C)C2C(C)(CC)C1(C)CC
InChIInChI=1S/C20H31N3/c1-8-16(14-21)13-17-15(4)23-12-11-22(7)18(23)20(6,10-3)19(17,5)9-2/h11-13,18H,8-10H2,1-7H3
InChIKeyOINMGSOCKQTOGQ-UHFFFAOYSA-N
XLogP5.01
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-diethyl-N,N,1,3,4,6-hexamethyl-5-prop-1-enyl-2H-pyridin-2-amine
CID 123647516
2,4,6,10-Tetramethyl-5-(2-methylprop-1-enyl)-7,10-diazatricyclo[5.3.0.02,4]deca-5,8-diene
CID 126614746
2,4,6,10-tetramethyl-5-[(Z)-prop-1-enyl]-7,10-diazatricyclo[5.3.0.02,4]deca-5,8-diene
CID 129035069
(5E)-8-ethenyl-7,8-diethyl-1,7-dimethyl-5-[(2Z)-penta-2,4-dienylidene]-6,8a-dihydroimidazo[1,2-a]pyridine
CID 129109378
(E)-2-methyl-3-(2,4,6,10-tetramethyl-7,10-diazatricyclo[5.3.0.02,4]deca-5,8-dien-5-yl)prop-2-enenitrile
CID 129182277
(E)-2-methyl-3-(1,5,7,8-tetramethyl-8,8a-dihydro-7H-imidazo[1,2-a]pyridin-6-yl)prop-2-enenitrile
CID 130323885
1,5,7,8-tetramethyl-6-[(Z)-prop-1-enyl]-8,8a-dihydro-7H-imidazo[1,2-a]pyridine
CID 130440012
(E)-3-(1,5,7,7,8,8-hexamethyl-8aH-imidazo[1,2-a]pyridin-6-yl)-2-methylprop-2-enenitrile
CID 132093270
4,5-Diethyl-4,5-dimethyl-3,3a,8,9-tetrahydroimidazo[1,2-a]quinoline-7-carbonitrile
CID 138667558
7,8-diethyl-1,5,7,8-tetramethyl-6-[(Z)-prop-1-enyl]-8aH-imidazo[1,2-a]pyridine
CID 139567877
6-ethenyl-1,7,7,8,8-pentamethyl-5-[(Z)-prop-1-enyl]-8aH-imidazo[1,2-a]pyridine
CID 144013035
1-[(6S)-4,5-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6S)-4,6-dimethyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2H-imidazole
CID 156555394

Frequently Asked Questions

What is the IUPAC name of 2-[(7,8-diethyl-1,5,7,8-tetramethyl-8aH-imidazo[1,2-a]pyridin-6-yl)methylidene]butanenitrile?
The IUPAC name of 2-[(7,8-diethyl-1,5,7,8-tetramethyl-8aH-imidazo[1,2-a]pyridin-6-yl)methylidene]butanenitrile (CID 123633675) is 2-[(7,8-diethyl-1,5,7,8-tetramethyl-8aH-imidazo[1,2-a]pyridin-6-yl)methylidene]butanenitrile.
What is the SMILES notation for 2-[(7,8-diethyl-1,5,7,8-tetramethyl-8aH-imidazo[1,2-a]pyridin-6-yl)methylidene]butanenitrile?
The canonical SMILES for 2-[(7,8-diethyl-1,5,7,8-tetramethyl-8aH-imidazo[1,2-a]pyridin-6-yl)methylidene]butanenitrile is CCC(C#N)=CC1=C(C)N2C=CN(C)C2C(C)(CC)C1(C)CC.
What is the InChIKey of 2-[(7,8-diethyl-1,5,7,8-tetramethyl-8aH-imidazo[1,2-a]pyridin-6-yl)methylidene]butanenitrile?
The InChIKey is OINMGSOCKQTOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3/c1-8-16(14-21)13-17-15(4)23-12-11-22(7)18(23)20(6,10-3)19(17,5)9-2/h11-13,18H,8-10H2,1-7H3.
What are the key properties of 2-[(7,8-diethyl-1,5,7,8-tetramethyl-8aH-imidazo[1,2-a]pyridin-6-yl)methylidene]butanenitrile?
2-[(7,8-diethyl-1,5,7,8-tetramethyl-8aH-imidazo[1,2-a]pyridin-6-yl)methylidene]butanenitrile has a molecular weight of 313.49 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,8-diethyl-1,5,7,8-tetramethyl-8aH-imidazo[1,2-a]pyridin-6-yl)methylidene]butanenitrile is sourced from PubChem (CID 123633675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).