ethyl 1-[[3-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate

C22H29N3O3 — CID 71459225

IUPACethyl 1-[[3-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1cccc(CNC(=O)NC2CCCCC2)c1
InChIInChI=1S/C22H29N3O3/c1-2-28-21(26)20-12-7-13-25(20)16-18-9-6-8-17(14-18)15-23-22(27)24-19-10-4-3-5-11-19/h6-9,12-14,19H,2-5,10-11,15-16H2,1H3,(H2,23,24,27)
InChIKeyMECXGGYQLRARJJ-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.85
Rot. Bonds7

About ethyl 1-[[3-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate

ethyl 1-[[3-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate (PubChem CID 71459225) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is ethyl 1-[[3-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
PubChem CID71459225
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nameethyl 1-[[3-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1cccc(CNC(=O)NC2CCCCC2)c1
InChIInChI=1S/C22H29N3O3/c1-2-28-21(26)20-12-7-13-25(20)16-18-9-6-8-17(14-18)15-23-22(27)24-19-10-4-3-5-11-19/h6-9,12-14,19H,2-5,10-11,15-16H2,1H3,(H2,23,24,27)
InChIKeyMECXGGYQLRARJJ-UHFFFAOYSA-N
XLogP3.85
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[[3-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate (CID 71459225) is ethyl 1-[[3-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[[3-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[[3-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1Cc1cccc(CNC(=O)NC2CCCCC2)c1.
What is the InChIKey of ethyl 1-[[3-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate?
The InChIKey is MECXGGYQLRARJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-2-28-21(26)20-12-7-13-25(20)16-18-9-6-8-17(14-18)15-23-22(27)24-19-10-4-3-5-11-19/h6-9,12-14,19H,2-5,10-11,15-16H2,1H3,(H2,23,24,27).
What are the key properties of ethyl 1-[[3-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate?
ethyl 1-[[3-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 71459225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).