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

C22H29N3O3 — CID 71453845

IUPACethyl 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ccccc1CNC(=O)NC1CCCCC1
InChIInChI=1S/C22H29N3O3/c1-2-28-21(26)20-13-8-14-25(20)16-18-10-7-6-9-17(18)15-23-22(27)24-19-11-4-3-5-12-19/h6-10,13-14,19H,2-5,11-12,15-16H2,1H3,(H2,23,24,27)
InChIKeySQACNVHEMAXBBX-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.85
Rot. Bonds7

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

ethyl 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate (PubChem CID 71453845) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is ethyl 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
PubChem CID71453845
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nameethyl 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ccccc1CNC(=O)NC1CCCCC1
InChIInChI=1S/C22H29N3O3/c1-2-28-21(26)20-13-8-14-25(20)16-18-10-7-6-9-17(18)15-23-22(27)24-19-11-4-3-5-12-19/h6-10,13-14,19H,2-5,11-12,15-16H2,1H3,(H2,23,24,27)
InChIKeySQACNVHEMAXBBX-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-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate (CID 71453845) is ethyl 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1Cc1ccccc1CNC(=O)NC1CCCCC1.
What is the InChIKey of ethyl 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate?
The InChIKey is SQACNVHEMAXBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-2-28-21(26)20-13-8-14-25(20)16-18-10-7-6-9-17(18)15-23-22(27)24-19-11-4-3-5-12-19/h6-10,13-14,19H,2-5,11-12,15-16H2,1H3,(H2,23,24,27).
What are the key properties of ethyl 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate?
ethyl 1-[[2-[(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-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 71453845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).