2-[4-(2-amino-3-cyano-4H-benzo[h]chromen-4-yl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C30H25N3O4 — CID 3165236

IUPAC2-[4-(2-amino-3-cyano-4H-benzo[h]chromen-4-yl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C30H25N3O4/c1-18-7-11-21(12-8-18)33-27(34)17-36-25-14-10-20(15-26(25)35-2)28-23-13-9-19-5-3-4-6-22(19)29(23)37-30(32)24(28)16-31/h3-15,28H,17,32H2,1-2H3,(H,33,34)
InChIKeyCMOCPZYNWDXUIT-UHFFFAOYSA-N
MW491.55 g/mol
LogP5.39
Rot. Bonds6

About 2-[4-(2-amino-3-cyano-4H-benzo[h]chromen-4-yl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[4-(2-amino-3-cyano-4H-benzo[h]chromen-4-yl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 3165236) has the molecular formula C30H25N3O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[4-(2-amino-3-cyano-4H-benzo[h]chromen-4-yl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2-amino-3-cyano-4H-benzo[h]chromen-4-yl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID3165236
Molecular FormulaC30H25N3O4
Molecular Weight491.55 g/mol
Exact Mass491.18
IUPAC Name2-[4-(2-amino-3-cyano-4H-benzo[h]chromen-4-yl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C30H25N3O4/c1-18-7-11-21(12-8-18)33-27(34)17-36-25-14-10-20(15-26(25)35-2)28-23-13-9-19-5-3-4-6-22(19)29(23)37-30(32)24(28)16-31/h3-15,28H,17,32H2,1-2H3,(H,33,34)
InChIKeyCMOCPZYNWDXUIT-UHFFFAOYSA-N
XLogP5.39
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282
2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 1112664
(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 793791
ethyl 6-amino-4-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392104
2-[4-[(4S)-6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 1096163
ethyl 6-amino-4-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3896605
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide
CID 3116790
ethyl 6-amino-5-cyano-2-methyl-4-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate
CID 3986035
(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1378092
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1281946
methyl (4R)-6-amino-5-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 1043038
2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 1113522

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-3-cyano-4H-benzo[h]chromen-4-yl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-(2-amino-3-cyano-4H-benzo[h]chromen-4-yl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 3165236) is 2-[4-(2-amino-3-cyano-4H-benzo[h]chromen-4-yl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(2-amino-3-cyano-4H-benzo[h]chromen-4-yl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(2-amino-3-cyano-4H-benzo[h]chromen-4-yl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)ccc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[4-(2-amino-3-cyano-4H-benzo[h]chromen-4-yl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is CMOCPZYNWDXUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O4/c1-18-7-11-21(12-8-18)33-27(34)17-36-25-14-10-20(15-26(25)35-2)28-23-13-9-19-5-3-4-6-22(19)29(23)37-30(32)24(28)16-31/h3-15,28H,17,32H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-(2-amino-3-cyano-4H-benzo[h]chromen-4-yl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[4-(2-amino-3-cyano-4H-benzo[h]chromen-4-yl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 491.55 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-3-cyano-4H-benzo[h]chromen-4-yl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 3165236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).