4-[1-[2,4-dimethyl-5-[(Z)-2-(methylideneamino)-1-(oxetan-3-ylmethylamino)prop-1-enyl]benzoyl]azetidin-3-yl]benzonitrile

C27H30N4O2 — CID 155199373

IUPAC4-[1-[2,4-dimethyl-5-[(Z)-2-(methylideneamino)-1-(oxetan-3-ylmethylamino)prop-1-enyl]benzoyl]azetidin-3-yl]benzonitrile
SMILESC=N/C(C)=C(\NCC1COC1)c1cc(C(=O)N2CC(c3ccc(C#N)cc3)C2)c(C)cc1C
InChIInChI=1S/C27H30N4O2/c1-17-9-18(2)25(10-24(17)26(19(3)29-4)30-12-21-15-33-16-21)27(32)31-13-23(14-31)22-7-5-20(11-28)6-8-22/h5-10,21,23,30H,4,12-16H2,1-3H3/b26-19-
InChIKeyJCBXZLKNDZDSJG-XHPQRKPJSA-N
MW442.56 g/mol
LogP4.04
Rot. Bonds7

About 4-[1-[2,4-dimethyl-5-[(Z)-2-(methylideneamino)-1-(oxetan-3-ylmethylamino)prop-1-enyl]benzoyl]azetidin-3-yl]benzonitrile

4-[1-[2,4-dimethyl-5-[(Z)-2-(methylideneamino)-1-(oxetan-3-ylmethylamino)prop-1-enyl]benzoyl]azetidin-3-yl]benzonitrile (PubChem CID 155199373) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[1-[2,4-dimethyl-5-[(Z)-2-(methylideneamino)-1-(oxetan-3-ylmethylamino)prop-1-enyl]benzoyl]azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[2,4-dimethyl-5-[(Z)-2-(methylideneamino)-1-(oxetan-3-ylmethylamino)prop-1-enyl]benzoyl]azetidin-3-yl]benzonitrile
PubChem CID155199373
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name4-[1-[2,4-dimethyl-5-[(Z)-2-(methylideneamino)-1-(oxetan-3-ylmethylamino)prop-1-enyl]benzoyl]azetidin-3-yl]benzonitrile
SMILESC=N/C(C)=C(\NCC1COC1)c1cc(C(=O)N2CC(c3ccc(C#N)cc3)C2)c(C)cc1C
InChIInChI=1S/C27H30N4O2/c1-17-9-18(2)25(10-24(17)26(19(3)29-4)30-12-21-15-33-16-21)27(32)31-13-23(14-31)22-7-5-20(11-28)6-8-22/h5-10,21,23,30H,4,12-16H2,1-3H3/b26-19-
InChIKeyJCBXZLKNDZDSJG-XHPQRKPJSA-N
XLogP4.04
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-[3-[(Z)-1-(cyclohexylmethylamino)-2-(methylideneamino)prop-1-enyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile;methanol
CID 144872612
4-[1-[5-[(E)-1-amino-3-imino-2-methoxyprop-1-enyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
CID 138717786
4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile
CID 123312174
4-[1-[5-[(Z)-3-amino-5-methoxy-2-methylpent-2-enimidoyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
CID 138717712
4-(1-acetylazetidin-3-yl)benzonitrile
CID 123882801
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-[5-[3-(cyclopropylmethoxy)-4-methyl-1H-pyrazol-5-yl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
CID 90066823
5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-cyclopropyl-1H-imidazole-4-carbonitrile
CID 90033569
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 175664113
4-[1-[4-cyclopropyl-5-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 90033417
4-(azetidin-3-yl)benzonitrile;5-[4-cyano-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-2,4-dimethylbenzoic acid;5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2,4-dimethylphenyl]-2-(3-methyloxetan-3-yl)-1H-imidazole-4-carbonitrile;hydrochloride
CID 158534518

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2,4-dimethyl-5-[(Z)-2-(methylideneamino)-1-(oxetan-3-ylmethylamino)prop-1-enyl]benzoyl]azetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[2,4-dimethyl-5-[(Z)-2-(methylideneamino)-1-(oxetan-3-ylmethylamino)prop-1-enyl]benzoyl]azetidin-3-yl]benzonitrile (CID 155199373) is 4-[1-[2,4-dimethyl-5-[(Z)-2-(methylideneamino)-1-(oxetan-3-ylmethylamino)prop-1-enyl]benzoyl]azetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[2,4-dimethyl-5-[(Z)-2-(methylideneamino)-1-(oxetan-3-ylmethylamino)prop-1-enyl]benzoyl]azetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[2,4-dimethyl-5-[(Z)-2-(methylideneamino)-1-(oxetan-3-ylmethylamino)prop-1-enyl]benzoyl]azetidin-3-yl]benzonitrile is C=N/C(C)=C(\NCC1COC1)c1cc(C(=O)N2CC(c3ccc(C#N)cc3)C2)c(C)cc1C.
What is the InChIKey of 4-[1-[2,4-dimethyl-5-[(Z)-2-(methylideneamino)-1-(oxetan-3-ylmethylamino)prop-1-enyl]benzoyl]azetidin-3-yl]benzonitrile?
The InChIKey is JCBXZLKNDZDSJG-XHPQRKPJSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-17-9-18(2)25(10-24(17)26(19(3)29-4)30-12-21-15-33-16-21)27(32)31-13-23(14-31)22-7-5-20(11-28)6-8-22/h5-10,21,23,30H,4,12-16H2,1-3H3/b26-19-.
What are the key properties of 4-[1-[2,4-dimethyl-5-[(Z)-2-(methylideneamino)-1-(oxetan-3-ylmethylamino)prop-1-enyl]benzoyl]azetidin-3-yl]benzonitrile?
4-[1-[2,4-dimethyl-5-[(Z)-2-(methylideneamino)-1-(oxetan-3-ylmethylamino)prop-1-enyl]benzoyl]azetidin-3-yl]benzonitrile has a molecular weight of 442.56 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2,4-dimethyl-5-[(Z)-2-(methylideneamino)-1-(oxetan-3-ylmethylamino)prop-1-enyl]benzoyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 155199373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).