(E)-N-(1-cyanopropan-2-yl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide

C16H20N2O3 — CID 56825639

IUPAC(E)-N-(1-cyanopropan-2-yl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)C(C)CC#N)cc(OC)c1
InChIInChI=1S/C16H20N2O3/c1-12(7-8-17)18(2)16(19)6-5-13-9-14(20-3)11-15(10-13)21-4/h5-6,9-12H,7H2,1-4H3/b6-5+
InChIKeyOARRLRKNWRYKAX-AATRIKPKSA-N
MW288.35 g/mol
LogP2.48
Rot. Bonds6

About (E)-N-(1-cyanopropan-2-yl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide

(E)-N-(1-cyanopropan-2-yl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide (PubChem CID 56825639) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (E)-N-(1-cyanopropan-2-yl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-cyanopropan-2-yl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide
PubChem CID56825639
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(E)-N-(1-cyanopropan-2-yl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)C(C)CC#N)cc(OC)c1
InChIInChI=1S/C16H20N2O3/c1-12(7-8-17)18(2)16(19)6-5-13-9-14(20-3)11-15(10-13)21-4/h5-6,9-12H,7H2,1-4H3/b6-5+
InChIKeyOARRLRKNWRYKAX-AATRIKPKSA-N
XLogP2.48
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyanomethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664719
(E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
CID 42946005
(E)-N-(cyclohexylmethyl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 55564274
(E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-(4-methylphenyl)prop-2-enamide
CID 52851117
(E)-N-(cyanomethyl)-N-ethyl-3-(3-methoxyphenyl)prop-2-enamide
CID 47074626
(E)-N-(1-cyanopropan-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylprop-2-enamide
CID 56523462
(E)-3-(3,5-dimethoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 18169436
N-(1-cyanopropan-2-yl)-2,5-dimethoxy-N-methylbenzamide
CID 63224778
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;methane
CID 134814304
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane
CID 142856131
(E)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 18090254
(E)-N-[(2-bromophenyl)methyl]-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 39995953

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-cyanopropan-2-yl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-(1-cyanopropan-2-yl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide (CID 56825639) is (E)-N-(1-cyanopropan-2-yl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(1-cyanopropan-2-yl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-(1-cyanopropan-2-yl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide is COc1cc(/C=C/C(=O)N(C)C(C)CC#N)cc(OC)c1.
What is the InChIKey of (E)-N-(1-cyanopropan-2-yl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide?
The InChIKey is OARRLRKNWRYKAX-AATRIKPKSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12(7-8-17)18(2)16(19)6-5-13-9-14(20-3)11-15(10-13)21-4/h5-6,9-12H,7H2,1-4H3/b6-5+.
What are the key properties of (E)-N-(1-cyanopropan-2-yl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide?
(E)-N-(1-cyanopropan-2-yl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide has a molecular weight of 288.35 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-cyanopropan-2-yl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 56825639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).