(E)-N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-(2-methoxyphenyl)prop-2-enamide

C18H21N3O3 — CID 108922386

IUPAC(E)-N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NC1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C18H21N3O3/c1-24-16-5-3-2-4-14(16)6-7-17(22)20-15-9-12-21(13-10-15)18(23)8-11-19/h2-7,15H,8-10,12-13H2,1H3,(H,20,22)/b7-6+
InChIKeyAPZDLICDYFPIBG-VOTSOKGWSA-N
MW327.38 g/mol
LogP1.73
Rot. Bonds5

About (E)-N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-(2-methoxyphenyl)prop-2-enamide

(E)-N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 108922386) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (E)-N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID108922386
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(E)-N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NC1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C18H21N3O3/c1-24-16-5-3-2-4-14(16)6-7-17(22)20-15-9-12-21(13-10-15)18(23)8-11-19/h2-7,15H,8-10,12-13H2,1H3,(H,20,22)/b7-6+
InChIKeyAPZDLICDYFPIBG-VOTSOKGWSA-N
XLogP1.73
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542203
(E)-3-(2-methoxyphenyl)-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enamide
CID 108933036
(Z)-3-(2-methoxyphenyl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide
CID 67915404
N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3-(2-nitrophenyl)prop-2-enamide
CID 76878728
2,2,2-trifluoro-N-[1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetamide
CID 108933035
N-[1-(2-cyanoacetyl)piperidin-4-yl]-2-(2-ethylphenoxy)acetamide
CID 108557028
N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide
CID 108556445
N-cyclopentyl-3-(2-ethoxyphenyl)prop-2-enamide
CID 73010718
(Z)-N-cyclopentyl-3-(2-ethoxyphenyl)prop-2-enamide
CID 97305713
(E)-N-cyclopentyl-3-(2-ethoxyphenyl)prop-2-enamide
CID 9214408
(E)-N-[1-[2-(2-ethoxyphenoxy)acetyl]piperidin-4-yl]-3-phenylprop-2-enamide
CID 108564948
(E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 104957085

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-(2-methoxyphenyl)prop-2-enamide (CID 108922386) is (E)-N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)NC1CCN(C(=O)CC#N)CC1.
What is the InChIKey of (E)-N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is APZDLICDYFPIBG-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-24-16-5-3-2-4-14(16)6-7-17(22)20-15-9-12-21(13-10-15)18(23)8-11-19/h2-7,15H,8-10,12-13H2,1H3,(H,20,22)/b7-6+.
What are the key properties of (E)-N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 327.38 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108922386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).