4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile

C23H23ClN4O2 — CID 175664113

IUPAC4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
SMILESCOC/C=N/C(Cl)=C(\N)c1cc(C(=O)N2CC(c3ccc(C#N)cc3)C2)ccc1C
InChIInChI=1S/C23H23ClN4O2/c1-15-3-6-18(11-20(15)21(26)22(24)27-9-10-30-2)23(29)28-13-19(14-28)17-7-4-16(12-25)5-8-17/h3-9,11,19H,10,13-14,26H2,1-2H3/b22-21-,27-9+
InChIKeySWOARTUCZYIGBF-HMPHSINTSA-N
MW422.92 g/mol
LogP3.65
Rot. Bonds6

About 4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile

4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile (PubChem CID 175664113) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
PubChem CID175664113
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile
SMILESCOC/C=N/C(Cl)=C(\N)c1cc(C(=O)N2CC(c3ccc(C#N)cc3)C2)ccc1C
InChIInChI=1S/C23H23ClN4O2/c1-15-3-6-18(11-20(15)21(26)22(24)27-9-10-30-2)23(29)28-13-19(14-28)17-7-4-16(12-25)5-8-17/h3-9,11,19H,10,13-14,26H2,1-2H3/b22-21-,27-9+
InChIKeySWOARTUCZYIGBF-HMPHSINTSA-N
XLogP3.65
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(3,4-dimethylbenzoyl)azetidin-3-yl]benzonitrile
CID 123312174
4-[1-[3-[(E)-1-amino-2-chloro-3-iminoprop-1-enyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717802
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-chloro-1H-pyrazol-5-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 90033126
4-[1-[5-[(Z)-3-amino-5-methoxy-2-methylpent-2-enimidoyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
CID 138717712
3-[N-carbamoyl-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]propanamide
CID 68952546
3-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pentan-3-ylurea
CID 69168670
2-hydroxyethyl (Z)-3-amino-3-[5-[3-(4-methoxyphenyl)azetidine-1-carbonyl]-2-methylphenyl]-2-methylprop-2-enimidate
CID 176574164
4-[1-[3-(5-chloro-2-hept-3-ynyl-1H-imidazol-4-yl)-4-methylbenzoyl]azetidin-3-yl]benzonitrile
CID 123181894
4-(1-acetylazetidin-3-yl)benzonitrile
CID 123882801
4-[1-[3-[4-(methoxymethyl)-5-methyl-1H-imidazol-2-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 123151073

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile (CID 175664113) is 4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile is COC/C=N/C(Cl)=C(\N)c1cc(C(=O)N2CC(c3ccc(C#N)cc3)C2)ccc1C.
What is the InChIKey of 4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile?
The InChIKey is SWOARTUCZYIGBF-HMPHSINTSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-15-3-6-18(11-20(15)21(26)22(24)27-9-10-30-2)23(29)28-13-19(14-28)17-7-4-16(12-25)5-8-17/h3-9,11,19H,10,13-14,26H2,1-2H3/b22-21-,27-9+.
What are the key properties of 4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile?
4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile has a molecular weight of 422.92 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[(E)-1-amino-2-chloro-2-[(E)-2-methoxyethylideneamino]ethenyl]-4-methylbenzoyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 175664113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).