2-(benzylideneamino)-7-(dimethylamino)-4-phenyl-4H-chromene-3-carbonitrile

C25H21N3O — CID 69001597

IUPAC2-(benzylideneamino)-7-(dimethylamino)-4-phenyl-4H-chromene-3-carbonitrile
SMILESCN(C)c1ccc2c(c1)OC(N=Cc1ccccc1)=C(C#N)C2c1ccccc1
InChIInChI=1S/C25H21N3O/c1-28(2)20-13-14-21-23(15-20)29-25(27-17-18-9-5-3-6-10-18)22(16-26)24(21)19-11-7-4-8-12-19/h3-15,17,24H,1-2H3
InChIKeyBJJOZKHNDSTFJX-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.13
Rot. Bonds4

About 2-(benzylideneamino)-7-(dimethylamino)-4-phenyl-4H-chromene-3-carbonitrile

2-(benzylideneamino)-7-(dimethylamino)-4-phenyl-4H-chromene-3-carbonitrile (PubChem CID 69001597) has the molecular formula C25H21N3O and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-(benzylideneamino)-7-(dimethylamino)-4-phenyl-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-(benzylideneamino)-7-(dimethylamino)-4-phenyl-4H-chromene-3-carbonitrile
PubChem CID69001597
Molecular FormulaC25H21N3O
Molecular Weight379.46 g/mol
Exact Mass379.17
IUPAC Name2-(benzylideneamino)-7-(dimethylamino)-4-phenyl-4H-chromene-3-carbonitrile
SMILESCN(C)c1ccc2c(c1)OC(N=Cc1ccccc1)=C(C#N)C2c1ccccc1
InChIInChI=1S/C25H21N3O/c1-28(2)20-13-14-21-23(15-20)29-25(27-17-18-9-5-3-6-10-18)22(16-26)24(21)19-11-7-4-8-12-19/h3-15,17,24H,1-2H3
InChIKeyBJJOZKHNDSTFJX-UHFFFAOYSA-N
XLogP5.13
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-benzylideneamino]-4-(4-bromophenyl)-6-chloro-4H-benzo[h]chromene-3-carbonitrile
CID 11827205
(4R)-2-amino-4-(3-chlorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 51524563
N'-[4-(4-chlorophenyl)-3-cyano-7-(diethylamino)-4H-chromen-2-yl]-N,N-dimethylmethanimidamide
CID 51039561
2-amino-7-(dimethylamino)-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 2844718
(4R)-2-amino-7-(dimethylamino)-4-(4-propan-2-ylphenyl)-4H-chromene-3-carbonitrile
CID 845730
2-amino-7-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]-4H-chromene-3-carbonitrile
CID 3113922
6-chloro-4-(4-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4H-benzo[h]chromene-3-carbonitrile
CID 11812898
2-amino-4-[3,5-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 22395334
2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile
CID 71577672
2-amino-4-(2,6-difluorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 16762776
2-amino-7-(dimethylamino)-4-(3,4,5-trimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 10156667
[3-[2-amino-3-cyano-7-(dimethylamino)-4H-chromen-4-yl]phenyl] 2-methylbutanoate
CID 10111042

Frequently Asked Questions

What is the IUPAC name of 2-(benzylideneamino)-7-(dimethylamino)-4-phenyl-4H-chromene-3-carbonitrile?
The IUPAC name of 2-(benzylideneamino)-7-(dimethylamino)-4-phenyl-4H-chromene-3-carbonitrile (CID 69001597) is 2-(benzylideneamino)-7-(dimethylamino)-4-phenyl-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-(benzylideneamino)-7-(dimethylamino)-4-phenyl-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-(benzylideneamino)-7-(dimethylamino)-4-phenyl-4H-chromene-3-carbonitrile is CN(C)c1ccc2c(c1)OC(N=Cc1ccccc1)=C(C#N)C2c1ccccc1.
What is the InChIKey of 2-(benzylideneamino)-7-(dimethylamino)-4-phenyl-4H-chromene-3-carbonitrile?
The InChIKey is BJJOZKHNDSTFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O/c1-28(2)20-13-14-21-23(15-20)29-25(27-17-18-9-5-3-6-10-18)22(16-26)24(21)19-11-7-4-8-12-19/h3-15,17,24H,1-2H3.
What are the key properties of 2-(benzylideneamino)-7-(dimethylamino)-4-phenyl-4H-chromene-3-carbonitrile?
2-(benzylideneamino)-7-(dimethylamino)-4-phenyl-4H-chromene-3-carbonitrile has a molecular weight of 379.46 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylideneamino)-7-(dimethylamino)-4-phenyl-4H-chromene-3-carbonitrile is sourced from PubChem (CID 69001597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).