benzyl 4-[[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]methyl]piperidine-1-carboxylate;ethane

C23H32N2O3 — CID 142177017

IUPACbenzyl 4-[[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]methyl]piperidine-1-carboxylate;ethane
SMILESC=C/C=C(\C=C)C(=O)NCC1CCN(C(=O)OCc2ccccc2)CC1.CC
InChIInChI=1S/C21H26N2O3.C2H6/c1-3-8-19(4-2)20(24)22-15-17-11-13-23(14-12-17)21(25)26-16-18-9-6-5-7-10-18;1-2/h3-10,17H,1-2,11-16H2,(H,22,24);1-2H3/b19-8+;
InChIKeyBUBDIVMAJCXWDT-BTSUEJIHSA-N
MW384.52 g/mol
LogP4.48
Rot. Bonds7

About benzyl 4-[[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]methyl]piperidine-1-carboxylate;ethane

benzyl 4-[[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]methyl]piperidine-1-carboxylate;ethane (PubChem CID 142177017) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is benzyl 4-[[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]methyl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Namebenzyl 4-[[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]methyl]piperidine-1-carboxylate;ethane
PubChem CID142177017
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Namebenzyl 4-[[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]methyl]piperidine-1-carboxylate;ethane
SMILESC=C/C=C(\C=C)C(=O)NCC1CCN(C(=O)OCc2ccccc2)CC1.CC
InChIInChI=1S/C21H26N2O3.C2H6/c1-3-8-19(4-2)20(24)22-15-17-11-13-23(14-12-17)21(25)26-16-18-9-6-5-7-10-18;1-2/h3-10,17H,1-2,11-16H2,(H,22,24);1-2H3/b19-8+;
InChIKeyBUBDIVMAJCXWDT-BTSUEJIHSA-N
XLogP4.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 66569243
benzyl 3-[[(2E,4E)-5-(4-aminopiperidin-1-yl)-2-ethenylhepta-2,4-dienoyl]amino]propanoate;ethane
CID 142263872
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[(2R)-2-amino-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 155904176
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
benzyl 4-[(cyclohexylamino)methyl]piperidine-1-carboxylate
CID 170459943
benzyl 4-[(4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 170459932
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[[(5-hydroxypyrimidine-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58933592
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-(formamidocarbamoyl)piperidine-1-carboxylate
CID 171405341

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]methyl]piperidine-1-carboxylate;ethane?
The IUPAC name of benzyl 4-[[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]methyl]piperidine-1-carboxylate;ethane (CID 142177017) is benzyl 4-[[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]methyl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for benzyl 4-[[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]methyl]piperidine-1-carboxylate;ethane?
The canonical SMILES for benzyl 4-[[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]methyl]piperidine-1-carboxylate;ethane is C=C/C=C(\C=C)C(=O)NCC1CCN(C(=O)OCc2ccccc2)CC1.CC.
What is the InChIKey of benzyl 4-[[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]methyl]piperidine-1-carboxylate;ethane?
The InChIKey is BUBDIVMAJCXWDT-BTSUEJIHSA-N. The full InChI is InChI=1S/C21H26N2O3.C2H6/c1-3-8-19(4-2)20(24)22-15-17-11-13-23(14-12-17)21(25)26-16-18-9-6-5-7-10-18;1-2/h3-10,17H,1-2,11-16H2,(H,22,24);1-2H3/b19-8+;.
What are the key properties of benzyl 4-[[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]methyl]piperidine-1-carboxylate;ethane?
benzyl 4-[[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]methyl]piperidine-1-carboxylate;ethane has a molecular weight of 384.52 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]methyl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 142177017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).