methyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate

C16H22N2O2 — CID 43689035

IUPACmethyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O2/c1-11(2)9-15(16(19)20-4)18-12(3)14-7-5-13(10-17)6-8-14/h5-8,11-12,15,18H,9H2,1-4H3
InChIKeyPKDCIABUHZHRHL-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.80
Rot. Bonds6

About methyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate

methyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate (PubChem CID 43689035) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is methyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate
PubChem CID43689035
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Namemethyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O2/c1-11(2)9-15(16(19)20-4)18-12(3)14-7-5-13(10-17)6-8-14/h5-8,11-12,15,18H,9H2,1-4H3
InChIKeyPKDCIABUHZHRHL-UHFFFAOYSA-N
XLogP2.80
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate
CID 43723691
ethyl (2R)-2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]butanoate
CID 66652843
methyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate
CID 62403491
methyl 4-methyl-2-(1-thiophen-3-ylethylamino)pentanoate
CID 62091746
2-[1-(4-cyanophenyl)ethylamino]pentanoic acid
CID 65055571
methyl 2-[1-(3-methoxyphenyl)ethylamino]-4-methylpentanoate
CID 43689061
methyl 2-(4-cyanoanilino)-3-hydroxypropanoate
CID 62005114
methyl (2R)-2-amino-2-(4-cyanophenyl)acetate
CID 58916884
2-[1-(4-cyanophenyl)ethylamino]-N-(2-methoxyethyl)propanamide
CID 60919147
4-[1-(propan-2-ylamino)ethyl]benzonitrile
CID 43190054
4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile
CID 65310365
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate (CID 43689035) is methyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(C)c1ccc(C#N)cc1.
What is the InChIKey of methyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate?
The InChIKey is PKDCIABUHZHRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11(2)9-15(16(19)20-4)18-12(3)14-7-5-13(10-17)6-8-14/h5-8,11-12,15,18H,9H2,1-4H3.
What are the key properties of methyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate?
methyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate has a molecular weight of 274.36 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate is sourced from PubChem (CID 43689035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).