(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(2-methylcyclohexyl)prop-2-enamide

C19H23N3O3 — CID 5349945

IUPAC(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(2-methylcyclohexyl)prop-2-enamide
SMILESCC1CCCCC1NC(=O)/C(C#N)=C/c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C19H23N3O3/c1-13-4-2-3-5-17(13)22-19(24)15(11-20)10-14-6-8-16(9-7-14)25-12-18(21)23/h6-10,13,17H,2-5,12H2,1H3,(H2,21,23)(H,22,24)/b15-10+
InChIKeyZJJNLYJDTDDBFZ-XNTDXEJSSA-N
MW341.41 g/mol
LogP2.15
Rot. Bonds6

About (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(2-methylcyclohexyl)prop-2-enamide

(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(2-methylcyclohexyl)prop-2-enamide (PubChem CID 5349945) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(2-methylcyclohexyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(2-methylcyclohexyl)prop-2-enamide
PubChem CID5349945
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(2-methylcyclohexyl)prop-2-enamide
SMILESCC1CCCCC1NC(=O)/C(C#N)=C/c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C19H23N3O3/c1-13-4-2-3-5-17(13)22-19(24)15(11-20)10-14-6-8-16(9-7-14)25-12-18(21)23/h6-10,13,17H,2-5,12H2,1H3,(H2,21,23)(H,22,24)/b15-10+
InChIKeyZJJNLYJDTDDBFZ-XNTDXEJSSA-N
XLogP2.15
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-prenyloxyphenyl)ethyl]tiglamide
CID 101683175
N-cyclohexyl-3-(4-ethoxyphenyl)acrylamide
CID 797113
2-(4-ethylphenoxy)-N-(2-phenylethyl)acetamide
CID 673837
2-Cyano-N-[(1R,2S)-2-(2-cyano-phenoxy)-1-methyl-2-phenyl-ethyl]-butyramide
CID 44288269
2-Cyano-N-[(1R,2S)-2-(2-cyano-phenoxy)-1-methyl-2-phenyl-ethyl]-3-methyl-butyramide
CID 44288577
(E)-N-benzyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
CID 729017
N-cyclopentyl-2-(4-propan-2-ylphenoxy)acetamide
CID 798624
[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2407203
2-(4-Isopropyl-phenoxy)-N-(1-phenyl-ethyl)-acetamide
CID 2788031
2-(Cyclohexylamino)-2-oxoethyl 2-(2-cyanophenoxy)acetate
CID 4858603
(4-{(1E)-2-cyano-3-oxo-3-[(1-phenylethyl)amino]prop-1-en-1-yl}phenoxy)acetic acid
CID 5790681
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6140233

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(2-methylcyclohexyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(2-methylcyclohexyl)prop-2-enamide (CID 5349945) is (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(2-methylcyclohexyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(2-methylcyclohexyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(2-methylcyclohexyl)prop-2-enamide is CC1CCCCC1NC(=O)/C(C#N)=C/c1ccc(OCC(N)=O)cc1.
What is the InChIKey of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(2-methylcyclohexyl)prop-2-enamide?
The InChIKey is ZJJNLYJDTDDBFZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13-4-2-3-5-17(13)22-19(24)15(11-20)10-14-6-8-16(9-7-14)25-12-18(21)23/h6-10,13,17H,2-5,12H2,1H3,(H2,21,23)(H,22,24)/b15-10+.
What are the key properties of (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(2-methylcyclohexyl)prop-2-enamide?
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(2-methylcyclohexyl)prop-2-enamide has a molecular weight of 341.41 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-(2-methylcyclohexyl)prop-2-enamide is sourced from PubChem (CID 5349945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).