4-[1-[5-[(Z)-3-amino-5-methoxy-2-methylpent-2-enimidoyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile

C26H30N4O2 — CID 138717712

IUPAC4-[1-[5-[(Z)-3-amino-5-methoxy-2-methylpent-2-enimidoyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
SMILES[H]/N=C(C(\C)=C(/N)CCOC)/c1cc(C(=O)N2CC(c3ccc(C#N)cc3)C2)c(C)cc1C
InChIInChI=1S/C26H30N4O2/c1-16-11-17(2)23(12-22(16)25(29)18(3)24(28)9-10-32-4)26(31)30-14-21(15-30)20-7-5-19(13-27)6-8-20/h5-8,11-12,21,29H,9-10,14-15,28H2,1-4H3/b24-18-,29-25+
InChIKeyVBZZSBFICJQPIB-HYBLWVHFSA-N
MW430.55 g/mol
LogP4.05
Rot. Bonds7

About 4-[1-[5-[(Z)-3-amino-5-methoxy-2-methylpent-2-enimidoyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile

4-[1-[5-[(Z)-3-amino-5-methoxy-2-methylpent-2-enimidoyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile (PubChem CID 138717712) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 4-[1-[5-[(Z)-3-amino-5-methoxy-2-methylpent-2-enimidoyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[5-[(Z)-3-amino-5-methoxy-2-methylpent-2-enimidoyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
PubChem CID138717712
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name4-[1-[5-[(Z)-3-amino-5-methoxy-2-methylpent-2-enimidoyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
SMILES[H]/N=C(C(\C)=C(/N)CCOC)/c1cc(C(=O)N2CC(c3ccc(C#N)cc3)C2)c(C)cc1C
InChIInChI=1S/C26H30N4O2/c1-16-11-17(2)23(12-22(16)25(29)18(3)24(28)9-10-32-4)26(31)30-14-21(15-30)20-7-5-19(13-27)6-8-20/h5-8,11-12,21,29H,9-10,14-15,28H2,1-4H3/b24-18-,29-25+
InChIKeyVBZZSBFICJQPIB-HYBLWVHFSA-N
XLogP4.05
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[(Z)-3-amino-5-methoxy-2-methylpent-2-enimidoyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-[5-[(Z)-3-amino-5-methoxy-2-methylpent-2-enimidoyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile (CID 138717712) is 4-[1-[5-[(Z)-3-amino-5-methoxy-2-methylpent-2-enimidoyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[5-[(Z)-3-amino-5-methoxy-2-methylpent-2-enimidoyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[5-[(Z)-3-amino-5-methoxy-2-methylpent-2-enimidoyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile is [H]/N=C(C(\C)=C(/N)CCOC)/c1cc(C(=O)N2CC(c3ccc(C#N)cc3)C2)c(C)cc1C.
What is the InChIKey of 4-[1-[5-[(Z)-3-amino-5-methoxy-2-methylpent-2-enimidoyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile?
The InChIKey is VBZZSBFICJQPIB-HYBLWVHFSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-16-11-17(2)23(12-22(16)25(29)18(3)24(28)9-10-32-4)26(31)30-14-21(15-30)20-7-5-19(13-27)6-8-20/h5-8,11-12,21,29H,9-10,14-15,28H2,1-4H3/b24-18-,29-25+.
What are the key properties of 4-[1-[5-[(Z)-3-amino-5-methoxy-2-methylpent-2-enimidoyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile?
4-[1-[5-[(Z)-3-amino-5-methoxy-2-methylpent-2-enimidoyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile has a molecular weight of 430.55 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[(Z)-3-amino-5-methoxy-2-methylpent-2-enimidoyl]-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 138717712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).