1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid

C20H25N3O3 — CID 71450212

IUPAC1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid
SMILESO=C(NCc1ccc(Cn2cccc2C(=O)O)cc1)NC1CCCCC1
InChIInChI=1S/C20H25N3O3/c24-19(25)18-7-4-12-23(18)14-16-10-8-15(9-11-16)13-21-20(26)22-17-5-2-1-3-6-17/h4,7-12,17H,1-3,5-6,13-14H2,(H,24,25)(H2,21,22,26)
InChIKeyCRXYBKKCRAZEIO-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.37
Rot. Bonds6

About 1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid

1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid (PubChem CID 71450212) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid
PubChem CID71450212
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid
SMILESO=C(NCc1ccc(Cn2cccc2C(=O)O)cc1)NC1CCCCC1
InChIInChI=1S/C20H25N3O3/c24-19(25)18-7-4-12-23(18)14-16-10-8-15(9-11-16)13-21-20(26)22-17-5-2-1-3-6-17/h4,7-12,17H,1-3,5-6,13-14H2,(H,24,25)(H2,21,22,26)
InChIKeyCRXYBKKCRAZEIO-UHFFFAOYSA-N
XLogP3.37
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid (CID 71450212) is 1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid is O=C(NCc1ccc(Cn2cccc2C(=O)O)cc1)NC1CCCCC1.
What is the InChIKey of 1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
The InChIKey is CRXYBKKCRAZEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c24-19(25)18-7-4-12-23(18)14-16-10-8-15(9-11-16)13-21-20(26)22-17-5-2-1-3-6-17/h4,7-12,17H,1-3,5-6,13-14H2,(H,24,25)(H2,21,22,26).
What are the key properties of 1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 71450212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).