methyl 1-[[2-[[(2Z)-2-methoxypenta-2,4-dienoyl]amino]acetyl]amino]cyclohexane-1-carboxylate

C16H24N2O5 — CID 143504535

IUPACmethyl 1-[[2-[[(2Z)-2-methoxypenta-2,4-dienoyl]amino]acetyl]amino]cyclohexane-1-carboxylate
SMILESC=C/C=C(\OC)C(=O)NCC(=O)NC1(C(=O)OC)CCCCC1
InChIInChI=1S/C16H24N2O5/c1-4-8-12(22-2)14(20)17-11-13(19)18-16(15(21)23-3)9-6-5-7-10-16/h4,8H,1,5-7,9-11H2,2-3H3,(H,17,20)(H,18,19)/b12-8-
InChIKeyQTLWDJNYHMRCTP-WQLSENKSSA-N
MW324.38 g/mol
LogP0.81
Rot. Bonds7

About methyl 1-[[2-[[(2Z)-2-methoxypenta-2,4-dienoyl]amino]acetyl]amino]cyclohexane-1-carboxylate

methyl 1-[[2-[[(2Z)-2-methoxypenta-2,4-dienoyl]amino]acetyl]amino]cyclohexane-1-carboxylate (PubChem CID 143504535) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl 1-[[2-[[(2Z)-2-methoxypenta-2,4-dienoyl]amino]acetyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-[[(2Z)-2-methoxypenta-2,4-dienoyl]amino]acetyl]amino]cyclohexane-1-carboxylate
PubChem CID143504535
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Namemethyl 1-[[2-[[(2Z)-2-methoxypenta-2,4-dienoyl]amino]acetyl]amino]cyclohexane-1-carboxylate
SMILESC=C/C=C(\OC)C(=O)NCC(=O)NC1(C(=O)OC)CCCCC1
InChIInChI=1S/C16H24N2O5/c1-4-8-12(22-2)14(20)17-11-13(19)18-16(15(21)23-3)9-6-5-7-10-16/h4,8H,1,5-7,9-11H2,2-3H3,(H,17,20)(H,18,19)/b12-8-
InChIKeyQTLWDJNYHMRCTP-WQLSENKSSA-N
XLogP0.81
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 1-[[2-[[(2Z)-2-methoxypenta-2,4-dienoyl]amino]acetyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

Methyl 1-[[2-(3-methyl-2-oxo-1-pyridinyl)acetyl]amino]cyclohexane-1-carboxylate
CID 71845332
1-[[2-(2H-pyran-6-carbonylamino)acetyl]amino]cyclohexane-1-carboxylic acid
CID 143504580
1-[[2-[[(2Z)-2-hydroxypenta-2,4-dienoyl]amino]acetyl]amino]cyclohexane-1-carboxylic acid
CID 143504604
1-[[2-[[(2Z)-2-methoxypenta-2,4-dienoyl]amino]acetyl]amino]cyclohexane-1-carboxylic acid
CID 143504884

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-[[(2Z)-2-methoxypenta-2,4-dienoyl]amino]acetyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-[[(2Z)-2-methoxypenta-2,4-dienoyl]amino]acetyl]amino]cyclohexane-1-carboxylate (CID 143504535) is methyl 1-[[2-[[(2Z)-2-methoxypenta-2,4-dienoyl]amino]acetyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-[[(2Z)-2-methoxypenta-2,4-dienoyl]amino]acetyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-[[(2Z)-2-methoxypenta-2,4-dienoyl]amino]acetyl]amino]cyclohexane-1-carboxylate is C=C/C=C(\OC)C(=O)NCC(=O)NC1(C(=O)OC)CCCCC1.
What is the InChIKey of methyl 1-[[2-[[(2Z)-2-methoxypenta-2,4-dienoyl]amino]acetyl]amino]cyclohexane-1-carboxylate?
The InChIKey is QTLWDJNYHMRCTP-WQLSENKSSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-4-8-12(22-2)14(20)17-11-13(19)18-16(15(21)23-3)9-6-5-7-10-16/h4,8H,1,5-7,9-11H2,2-3H3,(H,17,20)(H,18,19)/b12-8-.
What are the key properties of methyl 1-[[2-[[(2Z)-2-methoxypenta-2,4-dienoyl]amino]acetyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[2-[[(2Z)-2-methoxypenta-2,4-dienoyl]amino]acetyl]amino]cyclohexane-1-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-[[(2Z)-2-methoxypenta-2,4-dienoyl]amino]acetyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 143504535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).