N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide

C28H24N4O2 — CID 6902764

IUPACN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
SMILESCN(C)c1ccc(/C=N/NC(=O)c2ccc(CN3C(=O)c4cccc5cccc3c45)cc2)cc1
InChIInChI=1S/C28H24N4O2/c1-31(2)23-15-11-19(12-16-23)17-29-30-27(33)22-13-9-20(10-14-22)18-32-25-8-4-6-21-5-3-7-24(26(21)25)28(32)34/h3-17H,18H2,1-2H3,(H,30,33)/b29-17+
InChIKeyWGJDLVSKFYRJIA-STBIYBPSSA-N
MW448.53 g/mol
LogP4.83
Rot. Bonds6

About N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide

N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide (PubChem CID 6902764) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
PubChem CID6902764
Molecular FormulaC28H24N4O2
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC NameN-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
SMILESCN(C)c1ccc(/C=N/NC(=O)c2ccc(CN3C(=O)c4cccc5cccc3c45)cc2)cc1
InChIInChI=1S/C28H24N4O2/c1-31(2)23-15-11-19(12-16-23)17-29-30-27(33)22-13-9-20(10-14-22)18-32-25-8-4-6-21-5-3-7-24(26(21)25)28(32)34/h3-17H,18H2,1-2H3,(H,30,33)/b29-17+
InChIKeyWGJDLVSKFYRJIA-STBIYBPSSA-N
XLogP4.83
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
The IUPAC name of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide (CID 6902764) is N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide is CN(C)c1ccc(/C=N/NC(=O)c2ccc(CN3C(=O)c4cccc5cccc3c45)cc2)cc1.
What is the InChIKey of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
The InChIKey is WGJDLVSKFYRJIA-STBIYBPSSA-N. The full InChI is InChI=1S/C28H24N4O2/c1-31(2)23-15-11-19(12-16-23)17-29-30-27(33)22-13-9-20(10-14-22)18-32-25-8-4-6-21-5-3-7-24(26(21)25)28(32)34/h3-17H,18H2,1-2H3,(H,30,33)/b29-17+.
What are the key properties of N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide has a molecular weight of 448.53 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide is sourced from PubChem (CID 6902764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).