N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide

C22H25N3O3 — CID 55583644

IUPACN-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C(=O)NC(C)c2ccc(C#N)cc2)C(C)C)cc1
InChIInChI=1S/C22H25N3O3/c1-14(2)20(25-21(26)18-9-11-19(28-4)12-10-18)22(27)24-15(3)17-7-5-16(13-23)6-8-17/h5-12,14-15,20H,1-4H3,(H,24,27)(H,25,26)
InChIKeyMNISXZRCYYEBAK-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.20
Rot. Bonds7

About N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide

N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (PubChem CID 55583644) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
PubChem CID55583644
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C(=O)NC(C)c2ccc(C#N)cc2)C(C)C)cc1
InChIInChI=1S/C22H25N3O3/c1-14(2)20(25-21(26)18-9-11-19(28-4)12-10-18)22(27)24-15(3)17-7-5-16(13-23)6-8-17/h5-12,14-15,20H,1-4H3,(H,24,27)(H,25,26)
InChIKeyMNISXZRCYYEBAK-UHFFFAOYSA-N
XLogP3.20
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55583643
(4-cyanophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568289
1-N,4-N-bis[(1S)-1-(4-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 2211003
4-cyano-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 43010261
4-chloro-N-[1-(4-cyanophenyl)ethyl]benzamide
CID 47161757
N-[1-(4-chlorophenyl)ethyl]-4-cyanobenzamide
CID 4823964
N-hydroxy-4-[(1R)-1-[(4-methoxybenzoyl)amino]ethyl]benzamide
CID 58417539
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzamide
CID 880654
4-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 81364308
N-[1-(4-fluorophenyl)ethyl]-4-methoxybenzamide
CID 17406706
4-[[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]-N-(4-methoxyphenyl)benzamide
CID 55342319
N-[(2S)-1-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 9323187

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (CID 55583644) is N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC(C(=O)NC(C)c2ccc(C#N)cc2)C(C)C)cc1.
What is the InChIKey of N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The InChIKey is MNISXZRCYYEBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14(2)20(25-21(26)18-9-11-19(28-4)12-10-18)22(27)24-15(3)17-7-5-16(13-23)6-8-17/h5-12,14-15,20H,1-4H3,(H,24,27)(H,25,26).
What are the key properties of N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide has a molecular weight of 379.46 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 55583644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).