methyl 3-(4-butoxyphenyl)-3-[(2-cyanoacetyl)amino]butanoate

C18H24N2O4 — CID 86685894

IUPACmethyl 3-(4-butoxyphenyl)-3-[(2-cyanoacetyl)amino]butanoate
SMILESCCCCOc1ccc(C(C)(CC(=O)OC)NC(=O)CC#N)cc1
InChIInChI=1S/C18H24N2O4/c1-4-5-12-24-15-8-6-14(7-9-15)18(2,13-17(22)23-3)20-16(21)10-11-19/h6-9H,4-5,10,12-13H2,1-3H3,(H,20,21)
InChIKeyVSRYOMZASGUGQG-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.67
Rot. Bonds9

About methyl 3-(4-butoxyphenyl)-3-[(2-cyanoacetyl)amino]butanoate

methyl 3-(4-butoxyphenyl)-3-[(2-cyanoacetyl)amino]butanoate (PubChem CID 86685894) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl 3-(4-butoxyphenyl)-3-[(2-cyanoacetyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-(4-butoxyphenyl)-3-[(2-cyanoacetyl)amino]butanoate
PubChem CID86685894
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Namemethyl 3-(4-butoxyphenyl)-3-[(2-cyanoacetyl)amino]butanoate
SMILESCCCCOc1ccc(C(C)(CC(=O)OC)NC(=O)CC#N)cc1
InChIInChI=1S/C18H24N2O4/c1-4-5-12-24-15-8-6-14(7-9-15)18(2,13-17(22)23-3)20-16(21)10-11-19/h6-9H,4-5,10,12-13H2,1-3H3,(H,20,21)
InChIKeyVSRYOMZASGUGQG-UHFFFAOYSA-N
XLogP2.67
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-butoxyphenyl)-3-[(2-cyano-1-hydroxyethyl)amino]butanoate
CID 123708181
methyl (3S)-3-[(2-cyanoacetyl)amino]-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butanoate
CID 118362594
4-butoxy-N-tert-butylbenzamide
CID 60643031
methyl 2-[(4-butoxybenzoyl)amino]-2-methylpropanoate
CID 31922159
ethyl 3-(ethylamino)-3-(4-propoxyphenyl)butanoate
CID 65233555
methyl propanoate;4-pentoxybenzoic acid
CID 142016787
2-(4-butoxyphenyl)-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 15457237
(3S)-3-amino-3-(4-butoxyphenyl)butanoic acid
CID 2054301
N-(4-butoxyphenyl)-4-(4-tert-butylphenoxy)butanamide
CID 19173570
[(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885658
[3-acetyloxy-2,3-bis(4-butoxyphenyl)butan-2-yl] acetate
CID 139891609
1-butyl-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882694

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-butoxyphenyl)-3-[(2-cyanoacetyl)amino]butanoate?
The IUPAC name of methyl 3-(4-butoxyphenyl)-3-[(2-cyanoacetyl)amino]butanoate (CID 86685894) is methyl 3-(4-butoxyphenyl)-3-[(2-cyanoacetyl)amino]butanoate.
What is the SMILES notation for methyl 3-(4-butoxyphenyl)-3-[(2-cyanoacetyl)amino]butanoate?
The canonical SMILES for methyl 3-(4-butoxyphenyl)-3-[(2-cyanoacetyl)amino]butanoate is CCCCOc1ccc(C(C)(CC(=O)OC)NC(=O)CC#N)cc1.
What is the InChIKey of methyl 3-(4-butoxyphenyl)-3-[(2-cyanoacetyl)amino]butanoate?
The InChIKey is VSRYOMZASGUGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-4-5-12-24-15-8-6-14(7-9-15)18(2,13-17(22)23-3)20-16(21)10-11-19/h6-9H,4-5,10,12-13H2,1-3H3,(H,20,21).
What are the key properties of methyl 3-(4-butoxyphenyl)-3-[(2-cyanoacetyl)amino]butanoate?
methyl 3-(4-butoxyphenyl)-3-[(2-cyanoacetyl)amino]butanoate has a molecular weight of 332.40 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-butoxyphenyl)-3-[(2-cyanoacetyl)amino]butanoate is sourced from PubChem (CID 86685894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).