methyl 3-ethoxy-2-[methyl-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]propanoate

C22H30N2O5 — CID 75535942

IUPACmethyl 3-ethoxy-2-[methyl-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
SMILESCCOCC(C(=O)OC)N(C)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H30N2O5/c1-4-29-16-19(22(27)28-3)23(2)21(26)18-12-14-24(15-13-18)20(25)11-10-17-8-6-5-7-9-17/h5-11,18-19H,4,12-16H2,1-3H3/b11-10+
InChIKeyOGZMSHPQVLLWSO-ZHACJKMWSA-N
MW402.49 g/mol
LogP1.97
Rot. Bonds8

About methyl 3-ethoxy-2-[methyl-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]propanoate

methyl 3-ethoxy-2-[methyl-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]propanoate (PubChem CID 75535942) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl 3-ethoxy-2-[methyl-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-ethoxy-2-[methyl-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
PubChem CID75535942
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Namemethyl 3-ethoxy-2-[methyl-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
SMILESCCOCC(C(=O)OC)N(C)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H30N2O5/c1-4-29-16-19(22(27)28-3)23(2)21(26)18-12-14-24(15-13-18)20(25)11-10-17-8-6-5-7-9-17/h5-11,18-19H,4,12-16H2,1-3H3/b11-10+
InChIKeyOGZMSHPQVLLWSO-ZHACJKMWSA-N
XLogP1.97
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-ethoxy-2-[methyl-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-propan-2-ylamino]acetate
CID 78878024
N-methyl-N-(2-methylpropyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 134058612
N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 24641378
N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26355855
N-[1-(3-chlorophenyl)ethyl]-N-methyl-1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 75199924
N-benzyl-1-[(E)-3-phenylprop-2-enoyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 51323600
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
N,N-bis(cyanomethyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 47090845
N-cyclopropyl-N-(1-cyclopropylethyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 47026013
N-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide
CID 42693660
methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]-methylamino]pent-4-enoate
CID 70338693

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethoxy-2-[methyl-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-ethoxy-2-[methyl-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]propanoate (CID 75535942) is methyl 3-ethoxy-2-[methyl-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-ethoxy-2-[methyl-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-ethoxy-2-[methyl-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]propanoate is CCOCC(C(=O)OC)N(C)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of methyl 3-ethoxy-2-[methyl-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]propanoate?
The InChIKey is OGZMSHPQVLLWSO-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-4-29-16-19(22(27)28-3)23(2)21(26)18-12-14-24(15-13-18)20(25)11-10-17-8-6-5-7-9-17/h5-11,18-19H,4,12-16H2,1-3H3/b11-10+.
What are the key properties of methyl 3-ethoxy-2-[methyl-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]propanoate?
methyl 3-ethoxy-2-[methyl-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]propanoate has a molecular weight of 402.49 g/mol, XLogP of 1.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethoxy-2-[methyl-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 75535942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).