(4S)-2-amino-7-(diethylamino)-4-(3,4-dimethoxyphenyl)-4H-chromene-3-carbonitrile

C22H25N3O3 — CID 95167191

IUPAC(4S)-2-amino-7-(diethylamino)-4-(3,4-dimethoxyphenyl)-4H-chromene-3-carbonitrile
SMILESCCN(CC)c1ccc2c(c1)OC(N)=C(C#N)[C@H]2c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H25N3O3/c1-5-25(6-2)15-8-9-16-19(12-15)28-22(24)17(13-23)21(16)14-7-10-18(26-3)20(11-14)27-4/h7-12,21H,5-6,24H2,1-4H3/t21-/m0/s1
InChIKeyBQILMLZAHGVBNM-NRFANRHFSA-N
MW379.46 g/mol
LogP3.77
Rot. Bonds6

About (4S)-2-amino-7-(diethylamino)-4-(3,4-dimethoxyphenyl)-4H-chromene-3-carbonitrile

(4S)-2-amino-7-(diethylamino)-4-(3,4-dimethoxyphenyl)-4H-chromene-3-carbonitrile (PubChem CID 95167191) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (4S)-2-amino-7-(diethylamino)-4-(3,4-dimethoxyphenyl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-7-(diethylamino)-4-(3,4-dimethoxyphenyl)-4H-chromene-3-carbonitrile
PubChem CID95167191
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(4S)-2-amino-7-(diethylamino)-4-(3,4-dimethoxyphenyl)-4H-chromene-3-carbonitrile
SMILESCCN(CC)c1ccc2c(c1)OC(N)=C(C#N)[C@H]2c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H25N3O3/c1-5-25(6-2)15-8-9-16-19(12-15)28-22(24)17(13-23)21(16)14-7-10-18(26-3)20(11-14)27-4/h7-12,21H,5-6,24H2,1-4H3/t21-/m0/s1
InChIKeyBQILMLZAHGVBNM-NRFANRHFSA-N
XLogP3.77
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-(4-ethoxy-3-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 4530505
(4R)-2-amino-4-(3-bromo-4-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 1379836
(8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 7014590
2-amino-7-(dimethylamino)-4-(3,4,5-trimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 10156667
(4R)-2-amino-4-(3-bromo-4-methoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 8613740
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-ethoxybenzoate
CID 19122758
2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3153844
(4R)-2-amino-4-(3-chloro-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 752577
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19122707
[(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 129365825
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3,4-dichlorobenzenesulfonate
CID 171336757
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-bromobenzenesulfonate
CID 155942921

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-7-(diethylamino)-4-(3,4-dimethoxyphenyl)-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-7-(diethylamino)-4-(3,4-dimethoxyphenyl)-4H-chromene-3-carbonitrile (CID 95167191) is (4S)-2-amino-7-(diethylamino)-4-(3,4-dimethoxyphenyl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-7-(diethylamino)-4-(3,4-dimethoxyphenyl)-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-7-(diethylamino)-4-(3,4-dimethoxyphenyl)-4H-chromene-3-carbonitrile is CCN(CC)c1ccc2c(c1)OC(N)=C(C#N)[C@H]2c1ccc(OC)c(OC)c1.
What is the InChIKey of (4S)-2-amino-7-(diethylamino)-4-(3,4-dimethoxyphenyl)-4H-chromene-3-carbonitrile?
The InChIKey is BQILMLZAHGVBNM-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-5-25(6-2)15-8-9-16-19(12-15)28-22(24)17(13-23)21(16)14-7-10-18(26-3)20(11-14)27-4/h7-12,21H,5-6,24H2,1-4H3/t21-/m0/s1.
What are the key properties of (4S)-2-amino-7-(diethylamino)-4-(3,4-dimethoxyphenyl)-4H-chromene-3-carbonitrile?
(4S)-2-amino-7-(diethylamino)-4-(3,4-dimethoxyphenyl)-4H-chromene-3-carbonitrile has a molecular weight of 379.46 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-7-(diethylamino)-4-(3,4-dimethoxyphenyl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 95167191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).