1-N,3-N-bis(3-cyano-2-ethylphenyl)-4-methoxybenzene-1,3-dicarboxamide

C27H24N4O3 — CID 141155439

IUPAC1-N,3-N-bis(3-cyano-2-ethylphenyl)-4-methoxybenzene-1,3-dicarboxamide
SMILESCCc1c(C#N)cccc1NC(=O)c1ccc(OC)c(C(=O)Nc2cccc(C#N)c2CC)c1
InChIInChI=1S/C27H24N4O3/c1-4-20-18(15-28)8-6-10-23(20)30-26(32)17-12-13-25(34-3)22(14-17)27(33)31-24-11-7-9-19(16-29)21(24)5-2/h6-14H,4-5H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyVGIIDEFSSHEBJG-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.07
Rot. Bonds7

About 1-N,3-N-bis(3-cyano-2-ethylphenyl)-4-methoxybenzene-1,3-dicarboxamide

1-N,3-N-bis(3-cyano-2-ethylphenyl)-4-methoxybenzene-1,3-dicarboxamide (PubChem CID 141155439) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-N,3-N-bis(3-cyano-2-ethylphenyl)-4-methoxybenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(3-cyano-2-ethylphenyl)-4-methoxybenzene-1,3-dicarboxamide
PubChem CID141155439
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name1-N,3-N-bis(3-cyano-2-ethylphenyl)-4-methoxybenzene-1,3-dicarboxamide
SMILESCCc1c(C#N)cccc1NC(=O)c1ccc(OC)c(C(=O)Nc2cccc(C#N)c2CC)c1
InChIInChI=1S/C27H24N4O3/c1-4-20-18(15-28)8-6-10-23(20)30-26(32)17-12-13-25(34-3)22(14-17)27(33)31-24-11-7-9-19(16-29)21(24)5-2/h6-14H,4-5H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyVGIIDEFSSHEBJG-UHFFFAOYSA-N
XLogP5.07
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-N,3-N-bis(2-ethoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141155437
3-amino-N-(2-cyanophenyl)-4-methoxybenzamide
CID 16788313
1-N,3-N-bis(5-cyano-2-fluorophenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157170
1-N,3-N-bis(3-fluoro-2-nitrophenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157429
1-N,3-N-bis(2-fluoro-3-nitrophenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157410
N-(2-cyanophenyl)-4-(2,5-dimethoxybenzoyl)benzamide
CID 1045731
1-N,3-N-bis(2-fluoro-3-nitrosophenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157179
1-N,3-N-bis(3-benzyl-2-fluorophenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157198
2-ethyl-3-methoxybenzonitrile
CID 91882343
1-N,3-N-bis(3-cyano-5-fluorophenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157181
N-(2-ethylphenyl)-3-hydroxy-4-methoxybenzamide
CID 79600914
3-cyano-4-methoxy-N-phenylbenzamide
CID 18626252

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(3-cyano-2-ethylphenyl)-4-methoxybenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(3-cyano-2-ethylphenyl)-4-methoxybenzene-1,3-dicarboxamide (CID 141155439) is 1-N,3-N-bis(3-cyano-2-ethylphenyl)-4-methoxybenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(3-cyano-2-ethylphenyl)-4-methoxybenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(3-cyano-2-ethylphenyl)-4-methoxybenzene-1,3-dicarboxamide is CCc1c(C#N)cccc1NC(=O)c1ccc(OC)c(C(=O)Nc2cccc(C#N)c2CC)c1.
What is the InChIKey of 1-N,3-N-bis(3-cyano-2-ethylphenyl)-4-methoxybenzene-1,3-dicarboxamide?
The InChIKey is VGIIDEFSSHEBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-4-20-18(15-28)8-6-10-23(20)30-26(32)17-12-13-25(34-3)22(14-17)27(33)31-24-11-7-9-19(16-29)21(24)5-2/h6-14H,4-5H2,1-3H3,(H,30,32)(H,31,33).
What are the key properties of 1-N,3-N-bis(3-cyano-2-ethylphenyl)-4-methoxybenzene-1,3-dicarboxamide?
1-N,3-N-bis(3-cyano-2-ethylphenyl)-4-methoxybenzene-1,3-dicarboxamide has a molecular weight of 452.51 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(3-cyano-2-ethylphenyl)-4-methoxybenzene-1,3-dicarboxamide is sourced from PubChem (CID 141155439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).