ethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate

C19H25ClN2O5 — CID 31542300

IUPACethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)CC1
InChIInChI=1S/C19H25ClN2O5/c1-4-27-19(24)22-9-7-14(8-10-22)21-17(23)6-5-13-11-15(20)18(26-3)16(12-13)25-2/h5-6,11-12,14H,4,7-10H2,1-3H3,(H,21,23)/b6-5+
InChIKeyWGESJINGLBMECQ-AATRIKPKSA-N
MW396.87 g/mol
LogP3.11
Rot. Bonds6

About ethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate

ethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate (PubChem CID 31542300) has the molecular formula C19H25ClN2O5 and a molecular weight of 396.87 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
PubChem CID31542300
Molecular FormulaC19H25ClN2O5
Molecular Weight396.87 g/mol
Exact Mass396.15
IUPAC Nameethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)CC1
InChIInChI=1S/C19H25ClN2O5/c1-4-27-19(24)22-9-7-14(8-10-22)21-17(23)6-5-13-11-15(20)18(26-3)16(12-13)25-2/h5-6,11-12,14H,4,7-10H2,1-3H3,(H,21,23)/b6-5+
InChIKeyWGESJINGLBMECQ-AATRIKPKSA-N
XLogP3.11
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-cyclopentylprop-2-enamide
CID 9213962
ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542176
(E)-N-(1-benzylpiperidin-4-yl)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enamide
CID 26681698
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 43010695
ethyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542203
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 122147966
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492928
ethyl 4-[[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 34140523
(E)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55700165
methyl 1-[(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 97426358
methyl 1-[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 47004983
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492798

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate (CID 31542300) is ethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)CC1.
What is the InChIKey of ethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate?
The InChIKey is WGESJINGLBMECQ-AATRIKPKSA-N. The full InChI is InChI=1S/C19H25ClN2O5/c1-4-27-19(24)22-9-7-14(8-10-22)21-17(23)6-5-13-11-15(20)18(26-3)16(12-13)25-2/h5-6,11-12,14H,4,7-10H2,1-3H3,(H,21,23)/b6-5+.
What are the key properties of ethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate has a molecular weight of 396.87 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 31542300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).