[4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

C18H28N4O3 — CID 75407115

IUPAC[4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCCNC(=O)NC1CCC(OC(=O)/C=C/c2c(C)nn(C)c2C)CC1
InChIInChI=1S/C18H28N4O3/c1-5-19-18(24)20-14-6-8-15(9-7-14)25-17(23)11-10-16-12(2)21-22(4)13(16)3/h10-11,14-15H,5-9H2,1-4H3,(H2,19,20,24)/b11-10+
InChIKeyQGKJDBYGAXJEJQ-ZHACJKMWSA-N
MW348.45 g/mol
LogP2.22
Rot. Bonds5

About [4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

[4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 75407115) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is [4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
PubChem CID75407115
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name[4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCCNC(=O)NC1CCC(OC(=O)/C=C/c2c(C)nn(C)c2C)CC1
InChIInChI=1S/C18H28N4O3/c1-5-19-18(24)20-14-6-8-15(9-7-14)25-17(23)11-10-16-12(2)21-22(4)13(16)3/h10-11,14-15H,5-9H2,1-4H3,(H2,19,20,24)/b11-10+
InChIKeyQGKJDBYGAXJEJQ-ZHACJKMWSA-N
XLogP2.22
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (CID 75407115) is [4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is CCNC(=O)NC1CCC(OC(=O)/C=C/c2c(C)nn(C)c2C)CC1.
What is the InChIKey of [4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is QGKJDBYGAXJEJQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-5-19-18(24)20-14-6-8-15(9-7-14)25-17(23)11-10-16-12(2)21-22(4)13(16)3/h10-11,14-15H,5-9H2,1-4H3,(H2,19,20,24)/b11-10+.
What are the key properties of [4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
[4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 348.45 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylcarbamoylamino)cyclohexyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 75407115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).