methyl 1-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate

C19H24N2O4 — CID 134003396

IUPACmethyl 1-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
SMILESCNC(=O)c1ccc(/C=C/C(=O)NC2(C(=O)OC)CCCCC2)cc1
InChIInChI=1S/C19H24N2O4/c1-20-17(23)15-9-6-14(7-10-15)8-11-16(22)21-19(18(24)25-2)12-4-3-5-13-19/h6-11H,3-5,12-13H2,1-2H3,(H,20,23)(H,21,22)/b11-8+
InChIKeyUFQMGLOEBMBEPO-DHZHZOJOSA-N
MW344.41 g/mol
LogP2.05
Rot. Bonds5

About methyl 1-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate

methyl 1-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate (PubChem CID 134003396) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is methyl 1-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
PubChem CID134003396
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Namemethyl 1-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
SMILESCNC(=O)c1ccc(/C=C/C(=O)NC2(C(=O)OC)CCCCC2)cc1
InChIInChI=1S/C19H24N2O4/c1-20-17(23)15-9-6-14(7-10-15)8-11-16(22)21-19(18(24)25-2)12-4-3-5-13-19/h6-11H,3-5,12-13H2,1-2H3,(H,20,23)(H,21,22)/b11-8+
InChIKeyUFQMGLOEBMBEPO-DHZHZOJOSA-N
XLogP2.05
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate (CID 134003396) is methyl 1-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate is CNC(=O)c1ccc(/C=C/C(=O)NC2(C(=O)OC)CCCCC2)cc1.
What is the InChIKey of methyl 1-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is UFQMGLOEBMBEPO-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-20-17(23)15-9-6-14(7-10-15)8-11-16(22)21-19(18(24)25-2)12-4-3-5-13-19/h6-11H,3-5,12-13H2,1-2H3,(H,20,23)(H,21,22)/b11-8+.
What are the key properties of methyl 1-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 134003396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).