N'-[4-(4-chlorophenyl)-3-cyano-7-(diethylamino)-4H-chromen-2-yl]-N,N-dimethylmethanimidamide

C23H25ClN4O — CID 51039561

IUPACN'-[4-(4-chlorophenyl)-3-cyano-7-(diethylamino)-4H-chromen-2-yl]-N,N-dimethylmethanimidamide
SMILESCCN(CC)c1ccc2c(c1)OC(/N=C/N(C)C)=C(C#N)C2c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN4O/c1-5-28(6-2)18-11-12-19-21(13-18)29-23(26-15-27(3)4)20(14-25)22(19)16-7-9-17(24)10-8-16/h7-13,15,22H,5-6H2,1-4H3/b26-15+
InChIKeyTXRZNLGURJQSPC-CVKSISIWSA-N
MW408.93 g/mol
LogP5.04
Rot. Bonds6

About N'-[4-(4-chlorophenyl)-3-cyano-7-(diethylamino)-4H-chromen-2-yl]-N,N-dimethylmethanimidamide

N'-[4-(4-chlorophenyl)-3-cyano-7-(diethylamino)-4H-chromen-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 51039561) has the molecular formula C23H25ClN4O and a molecular weight of 408.93 g/mol. Its IUPAC name is N'-[4-(4-chlorophenyl)-3-cyano-7-(diethylamino)-4H-chromen-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[4-(4-chlorophenyl)-3-cyano-7-(diethylamino)-4H-chromen-2-yl]-N,N-dimethylmethanimidamide
PubChem CID51039561
Molecular FormulaC23H25ClN4O
Molecular Weight408.93 g/mol
Exact Mass408.17
IUPAC NameN'-[4-(4-chlorophenyl)-3-cyano-7-(diethylamino)-4H-chromen-2-yl]-N,N-dimethylmethanimidamide
SMILESCCN(CC)c1ccc2c(c1)OC(/N=C/N(C)C)=C(C#N)C2c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN4O/c1-5-28(6-2)18-11-12-19-21(13-18)29-23(26-15-27(3)4)20(14-25)22(19)16-7-9-17(24)10-8-16/h7-13,15,22H,5-6H2,1-4H3/b26-15+
InChIKeyTXRZNLGURJQSPC-CVKSISIWSA-N
XLogP5.04
TPSA51.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(benzylideneamino)-7-(dimethylamino)-4-phenyl-4H-chromene-3-carbonitrile
CID 69001597
(4S)-2-amino-7-(diethylamino)-4-(3,4-dimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 95167191
ethyl 4-(4-chlorophenyl)-7-(diethylamino)-2-formamido-4H-chromene-3-carboxylate
CID 53237425
ethyl (1E)-N-[6-chloro-4-(4-chlorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate
CID 10884358
(4R)-2-amino-4-(3-chlorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 51524563
(4R)-2-amino-7-(dimethylamino)-4-(4-propan-2-ylphenyl)-4H-chromene-3-carbonitrile
CID 845730
(4R)-2-amino-4-(2,4-dichlorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 7304497
2-amino-7-(dimethylamino)-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 2844718
6-chloro-4-(4-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4H-benzo[h]chromene-3-carbonitrile
CID 11812898
ethyl (1E)-N-[4-(3-chloro-4-fluorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate
CID 19101023
ethyl 6-amino-5-cyano-4-[4-(diethylamino)-2-methylphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391321
2-amino-4-(2,6-difluorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 16762776

Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-chlorophenyl)-3-cyano-7-(diethylamino)-4H-chromen-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[4-(4-chlorophenyl)-3-cyano-7-(diethylamino)-4H-chromen-2-yl]-N,N-dimethylmethanimidamide (CID 51039561) is N'-[4-(4-chlorophenyl)-3-cyano-7-(diethylamino)-4H-chromen-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[4-(4-chlorophenyl)-3-cyano-7-(diethylamino)-4H-chromen-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[4-(4-chlorophenyl)-3-cyano-7-(diethylamino)-4H-chromen-2-yl]-N,N-dimethylmethanimidamide is CCN(CC)c1ccc2c(c1)OC(/N=C/N(C)C)=C(C#N)C2c1ccc(Cl)cc1.
What is the InChIKey of N'-[4-(4-chlorophenyl)-3-cyano-7-(diethylamino)-4H-chromen-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is TXRZNLGURJQSPC-CVKSISIWSA-N. The full InChI is InChI=1S/C23H25ClN4O/c1-5-28(6-2)18-11-12-19-21(13-18)29-23(26-15-27(3)4)20(14-25)22(19)16-7-9-17(24)10-8-16/h7-13,15,22H,5-6H2,1-4H3/b26-15+.
What are the key properties of N'-[4-(4-chlorophenyl)-3-cyano-7-(diethylamino)-4H-chromen-2-yl]-N,N-dimethylmethanimidamide?
N'-[4-(4-chlorophenyl)-3-cyano-7-(diethylamino)-4H-chromen-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 408.93 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-chlorophenyl)-3-cyano-7-(diethylamino)-4H-chromen-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 51039561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).