4-[1-[5-[(E)-1-amino-3-imino-2-methoxyprop-1-enyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile

C23H24N4O2 — CID 138717786

IUPAC4-[1-[5-[(E)-1-amino-3-imino-2-methoxyprop-1-enyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
SMILES[H]/N=C/C(OC)=C(\N)c1cc(C(=O)N2CC(c3ccc(C#N)cc3)C2)c(C)cc1C
InChIInChI=1S/C23H24N4O2/c1-14-8-15(2)20(9-19(14)22(26)21(11-25)29-3)23(28)27-12-18(13-27)17-6-4-16(10-24)5-7-17/h4-9,11,18,25H,12-13,26H2,1-3H3/b22-21+,25-11+
InChIKeyQZPVBLIYLIMPNJ-GZRHFSIRSA-N
MW388.47 g/mol
LogP3.34
Rot. Bonds5

About 4-[1-[5-[(E)-1-amino-3-imino-2-methoxyprop-1-enyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile

4-[1-[5-[(E)-1-amino-3-imino-2-methoxyprop-1-enyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile (PubChem CID 138717786) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-[1-[5-[(E)-1-amino-3-imino-2-methoxyprop-1-enyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[5-[(E)-1-amino-3-imino-2-methoxyprop-1-enyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
PubChem CID138717786
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name4-[1-[5-[(E)-1-amino-3-imino-2-methoxyprop-1-enyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
SMILES[H]/N=C/C(OC)=C(\N)c1cc(C(=O)N2CC(c3ccc(C#N)cc3)C2)c(C)cc1C
InChIInChI=1S/C23H24N4O2/c1-14-8-15(2)20(9-19(14)22(26)21(11-25)29-3)23(28)27-12-18(13-27)17-6-4-16(10-24)5-7-17/h4-9,11,18,25H,12-13,26H2,1-3H3/b22-21+,25-11+
InChIKeyQZPVBLIYLIMPNJ-GZRHFSIRSA-N
XLogP3.34
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-[5-[(Z)-3-amino-5-methoxy-2-methylpent-2-enimidoyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
CID 138717712
4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717802
4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile
CID 123312174
4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 175664113
4-[1-[2,4-dimethyl-5-[(Z)-2-(methylideneamino)-1-(oxetan-3-ylmethylamino)prop-1-enyl]benzoyl]azetidin-3-yl]benzonitrile
CID 155199373
4-[1-[2,4-dimethyl-5-(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)benzoyl]azetidin-3-yl]benzonitrile;ethane
CID 144872548
4-[1-[4-cyclopropyl-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 90033417
5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile
CID 90033569
4-(1-acetylazetidin-3-yl)benzonitrile
CID 123882801
4-[1-[5-[3-(cyclopropylmethoxy)-4-methyl-1H-pyrazol-5-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
CID 90066823
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate
CID 157214542

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[(E)-1-amino-3-imino-2-methoxyprop-1-enyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[5-[(E)-1-amino-3-imino-2-methoxyprop-1-enyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile (CID 138717786) is 4-[1-[5-[(E)-1-amino-3-imino-2-methoxyprop-1-enyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[5-[(E)-1-amino-3-imino-2-methoxyprop-1-enyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[5-[(E)-1-amino-3-imino-2-methoxyprop-1-enyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile is [H]/N=C/C(OC)=C(\N)c1cc(C(=O)N2CC(c3ccc(C#N)cc3)C2)c(C)cc1C.
What is the InChIKey of 4-[1-[5-[(E)-1-amino-3-imino-2-methoxyprop-1-enyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile?
The InChIKey is QZPVBLIYLIMPNJ-GZRHFSIRSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-14-8-15(2)20(9-19(14)22(26)21(11-25)29-3)23(28)27-12-18(13-27)17-6-4-16(10-24)5-7-17/h4-9,11,18,25H,12-13,26H2,1-3H3/b22-21+,25-11+.
What are the key properties of 4-[1-[5-[(E)-1-amino-3-imino-2-methoxyprop-1-enyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile?
4-[1-[5-[(E)-1-amino-3-imino-2-methoxyprop-1-enyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile has a molecular weight of 388.47 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[(E)-1-amino-3-imino-2-methoxyprop-1-enyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 138717786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).