(E)-3-(2-methoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]-2-oxoethyl]prop-2-enamide

C25H37N3O3 — CID 46255256

IUPAC(E)-3-(2-methoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]-2-oxoethyl]prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NCC(=O)N1CCC(N(C)C2CCCCC2C)CC1
InChIInChI=1S/C25H37N3O3/c1-19-8-4-6-10-22(19)27(2)21-14-16-28(17-15-21)25(30)18-26-24(29)13-12-20-9-5-7-11-23(20)31-3/h5,7,9,11-13,19,21-22H,4,6,8,10,14-18H2,1-3H3,(H,26,29)/b13-12+
InChIKeyDDPODYPLPTXOCJ-OUKQBFOZSA-N
MW427.59 g/mol
LogP3.33
Rot. Bonds7

About (E)-3-(2-methoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]-2-oxoethyl]prop-2-enamide

(E)-3-(2-methoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]-2-oxoethyl]prop-2-enamide (PubChem CID 46255256) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]-2-oxoethyl]prop-2-enamide
PubChem CID46255256
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name(E)-3-(2-methoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]-2-oxoethyl]prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NCC(=O)N1CCC(N(C)C2CCCCC2C)CC1
InChIInChI=1S/C25H37N3O3/c1-19-8-4-6-10-22(19)27(2)21-14-16-28(17-15-21)25(30)18-26-24(29)13-12-20-9-5-7-11-23(20)31-3/h5,7,9,11-13,19,21-22H,4,6,8,10,14-18H2,1-3H3,(H,26,29)/b13-12+
InChIKeyDDPODYPLPTXOCJ-OUKQBFOZSA-N
XLogP3.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.33
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

(E)-3-(3-chlorophenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]-2-oxoethyl]prop-2-enamide
CID 24789433
(E)-3-(2,5-dimethoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]ethyl]prop-2-enamide
CID 45106232
(E)-N-[2-[4-[methyl-[(1R,2R)-2-methylcyclohexyl]amino]piperidin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 92662561
2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride
CID 57046657
(E)-N-[1-(2-cyanoacetyl)piperidin-4-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 108922386
N'-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]cyclohexanecarbohydrazide
CID 927016
2-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387522
ethyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542203
N-(azepane-1-carbothioyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 927039
(E)-3-(2-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 895784
(E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 104957085
(E)-3-(2,4-dichlorophenyl)-N-[3-[4-[methyl-[(1R,2S)-2-methylcyclohexyl]amino]piperidin-1-yl]propyl]prop-2-enamide
CID 92662572

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]-2-oxoethyl]prop-2-enamide (CID 46255256) is (E)-3-(2-methoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]-2-oxoethyl]prop-2-enamide is COc1ccccc1/C=C/C(=O)NCC(=O)N1CCC(N(C)C2CCCCC2C)CC1.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]-2-oxoethyl]prop-2-enamide?
The InChIKey is DDPODYPLPTXOCJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-19-8-4-6-10-22(19)27(2)21-14-16-28(17-15-21)25(30)18-26-24(29)13-12-20-9-5-7-11-23(20)31-3/h5,7,9,11-13,19,21-22H,4,6,8,10,14-18H2,1-3H3,(H,26,29)/b13-12+.
What are the key properties of (E)-3-(2-methoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]-2-oxoethyl]prop-2-enamide?
(E)-3-(2-methoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]-2-oxoethyl]prop-2-enamide has a molecular weight of 427.59 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-N-[2-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 46255256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).