[3-[2-amino-3-cyano-7-(dimethylamino)-4H-chromen-4-yl]phenyl] 2-methylbutanoate

C23H25N3O3 — CID 10111042

IUPAC[3-[2-amino-3-cyano-7-(dimethylamino)-4H-chromen-4-yl]phenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1cccc(C2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)c1
InChIInChI=1S/C23H25N3O3/c1-5-14(2)23(27)28-17-8-6-7-15(11-17)21-18-10-9-16(26(3)4)12-20(18)29-22(25)19(21)13-24/h6-12,14,21H,5,25H2,1-4H3
InChIKeyDDUQGIZPIAZCGW-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.92
Rot. Bonds5

About [3-[2-amino-3-cyano-7-(dimethylamino)-4H-chromen-4-yl]phenyl] 2-methylbutanoate

[3-[2-amino-3-cyano-7-(dimethylamino)-4H-chromen-4-yl]phenyl] 2-methylbutanoate (PubChem CID 10111042) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is [3-[2-amino-3-cyano-7-(dimethylamino)-4H-chromen-4-yl]phenyl] 2-methylbutanoate.

Molecular Properties

Compound Name[3-[2-amino-3-cyano-7-(dimethylamino)-4H-chromen-4-yl]phenyl] 2-methylbutanoate
PubChem CID10111042
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name[3-[2-amino-3-cyano-7-(dimethylamino)-4H-chromen-4-yl]phenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1cccc(C2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)c1
InChIInChI=1S/C23H25N3O3/c1-5-14(2)23(27)28-17-8-6-7-15(11-17)21-18-10-9-16(26(3)4)12-20(18)29-22(25)19(21)13-24/h6-12,14,21H,5,25H2,1-4H3
InChIKeyDDUQGIZPIAZCGW-UHFFFAOYSA-N
XLogP3.92
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2-amino-4-(3-chlorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 51524563
2-amino-4-[3,5-bis(phenylmethoxy)phenyl]-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 22395334
(4R)-2-amino-7-(dimethylamino)-4-(4-propan-2-ylphenyl)-4H-chromene-3-carbonitrile
CID 845730
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate
CID 19120992
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19120952
2-amino-7-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]-4H-chromene-3-carbonitrile
CID 3113922
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19120993
2-amino-4-(3-bromo-5-methoxyphenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile
CID 11406913
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19123656
[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19125529
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19125108
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
CID 19125429

Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-3-cyano-7-(dimethylamino)-4H-chromen-4-yl]phenyl] 2-methylbutanoate?
The IUPAC name of [3-[2-amino-3-cyano-7-(dimethylamino)-4H-chromen-4-yl]phenyl] 2-methylbutanoate (CID 10111042) is [3-[2-amino-3-cyano-7-(dimethylamino)-4H-chromen-4-yl]phenyl] 2-methylbutanoate.
What is the SMILES notation for [3-[2-amino-3-cyano-7-(dimethylamino)-4H-chromen-4-yl]phenyl] 2-methylbutanoate?
The canonical SMILES for [3-[2-amino-3-cyano-7-(dimethylamino)-4H-chromen-4-yl]phenyl] 2-methylbutanoate is CCC(C)C(=O)Oc1cccc(C2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)c1.
What is the InChIKey of [3-[2-amino-3-cyano-7-(dimethylamino)-4H-chromen-4-yl]phenyl] 2-methylbutanoate?
The InChIKey is DDUQGIZPIAZCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-5-14(2)23(27)28-17-8-6-7-15(11-17)21-18-10-9-16(26(3)4)12-20(18)29-22(25)19(21)13-24/h6-12,14,21H,5,25H2,1-4H3.
What are the key properties of [3-[2-amino-3-cyano-7-(dimethylamino)-4H-chromen-4-yl]phenyl] 2-methylbutanoate?
[3-[2-amino-3-cyano-7-(dimethylamino)-4H-chromen-4-yl]phenyl] 2-methylbutanoate has a molecular weight of 391.47 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-3-cyano-7-(dimethylamino)-4H-chromen-4-yl]phenyl] 2-methylbutanoate is sourced from PubChem (CID 10111042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).