tert-butyl 4-[4-[[(E)-3-(2-methyl-3-pyridinyl)prop-2-enoyl]amino]butyl]piperidine-1-carboxylate;ethane

C25H41N3O3 — CID 142280893

IUPACtert-butyl 4-[4-[[(E)-3-(2-methyl-3-pyridinyl)prop-2-enoyl]amino]butyl]piperidine-1-carboxylate;ethane
SMILESCC.Cc1ncccc1/C=C/C(=O)NCCCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H35N3O3.C2H6/c1-18-20(9-7-15-24-18)10-11-21(27)25-14-6-5-8-19-12-16-26(17-13-19)22(28)29-23(2,3)4;1-2/h7,9-11,15,19H,5-6,8,12-14,16-17H2,1-4H3,(H,25,27);1-2H3/b11-10+;
InChIKeyVORLBBMZZYUCPH-ASTDGNLGSA-N
MW431.62 g/mol
LogP5.36
Rot. Bonds7

About tert-butyl 4-[4-[[(E)-3-(2-methyl-3-pyridinyl)prop-2-enoyl]amino]butyl]piperidine-1-carboxylate;ethane

tert-butyl 4-[4-[[(E)-3-(2-methyl-3-pyridinyl)prop-2-enoyl]amino]butyl]piperidine-1-carboxylate;ethane (PubChem CID 142280893) has the molecular formula C25H41N3O3 and a molecular weight of 431.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(E)-3-(2-methyl-3-pyridinyl)prop-2-enoyl]amino]butyl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(E)-3-(2-methyl-3-pyridinyl)prop-2-enoyl]amino]butyl]piperidine-1-carboxylate;ethane
PubChem CID142280893
Molecular FormulaC25H41N3O3
Molecular Weight431.62 g/mol
Exact Mass431.31
IUPAC Nametert-butyl 4-[4-[[(E)-3-(2-methyl-3-pyridinyl)prop-2-enoyl]amino]butyl]piperidine-1-carboxylate;ethane
SMILESCC.Cc1ncccc1/C=C/C(=O)NCCCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H35N3O3.C2H6/c1-18-20(9-7-15-24-18)10-11-21(27)25-14-6-5-8-19-12-16-26(17-13-19)22(28)29-23(2,3)4;1-2/h7,9-11,15,19H,5-6,8,12-14,16-17H2,1-4H3,(H,25,27);1-2H3/b11-10+;
InChIKeyVORLBBMZZYUCPH-ASTDGNLGSA-N
XLogP5.36
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[[(E)-3-(2-methyl-3-pyridinyl)prop-2-enoyl]amino]butyl]piperidine-1-carboxylate;ethane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97351178
N-[4-(1-methylsulfonylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 54177071
N-[6-(1-benzoylpiperidin-4-yl)hexyl]-3-pyridin-3-ylprop-2-enamide
CID 68649734
tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate
CID 2784683
tert-butyl 4-[[(2-chloropyridine-3-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 66569724
tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99857975
tert-butyl 4-[[(2-pyridin-2-ylacetyl)amino]methyl]piperidine-1-carboxylate
CID 139805130
tert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 66983158
tert-butyl 4-[[[2-(2-methoxy-3-pyridinyl)acetyl]amino]methyl]piperidine-1-carboxylate
CID 139805161
tert-butyl 4-aminopiperidine-1-carboxylate;2-methylpyridine
CID 153338980
tert-butyl 4-[4-[(4-carbamoylphenyl)methylcarbamoylamino]butyl]piperidine-1-carboxylate
CID 169317854
tert-butyl 4-[(3-methylpyrazin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71634237

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(E)-3-(2-methyl-3-pyridinyl)prop-2-enoyl]amino]butyl]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[4-[[(E)-3-(2-methyl-3-pyridinyl)prop-2-enoyl]amino]butyl]piperidine-1-carboxylate;ethane (CID 142280893) is tert-butyl 4-[4-[[(E)-3-(2-methyl-3-pyridinyl)prop-2-enoyl]amino]butyl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[4-[[(E)-3-(2-methyl-3-pyridinyl)prop-2-enoyl]amino]butyl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[4-[[(E)-3-(2-methyl-3-pyridinyl)prop-2-enoyl]amino]butyl]piperidine-1-carboxylate;ethane is CC.Cc1ncccc1/C=C/C(=O)NCCCCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[[(E)-3-(2-methyl-3-pyridinyl)prop-2-enoyl]amino]butyl]piperidine-1-carboxylate;ethane?
The InChIKey is VORLBBMZZYUCPH-ASTDGNLGSA-N. The full InChI is InChI=1S/C23H35N3O3.C2H6/c1-18-20(9-7-15-24-18)10-11-21(27)25-14-6-5-8-19-12-16-26(17-13-19)22(28)29-23(2,3)4;1-2/h7,9-11,15,19H,5-6,8,12-14,16-17H2,1-4H3,(H,25,27);1-2H3/b11-10+;.
What are the key properties of tert-butyl 4-[4-[[(E)-3-(2-methyl-3-pyridinyl)prop-2-enoyl]amino]butyl]piperidine-1-carboxylate;ethane?
tert-butyl 4-[4-[[(E)-3-(2-methyl-3-pyridinyl)prop-2-enoyl]amino]butyl]piperidine-1-carboxylate;ethane has a molecular weight of 431.62 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(E)-3-(2-methyl-3-pyridinyl)prop-2-enoyl]amino]butyl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 142280893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).