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

C20H25N3O3 — CID 71452039

IUPAC1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid
SMILESO=C(NCc1ccccc1Cn1cccc1C(=O)O)NC1CCCCC1
InChIInChI=1S/C20H25N3O3/c24-19(25)18-11-6-12-23(18)14-16-8-5-4-7-15(16)13-21-20(26)22-17-9-2-1-3-10-17/h4-8,11-12,17H,1-3,9-10,13-14H2,(H,24,25)(H2,21,22,26)
InChIKeyJPICYFKFRQAWQC-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.37
Rot. Bonds6

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

1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid (PubChem CID 71452039) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid
PubChem CID71452039
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid
SMILESO=C(NCc1ccccc1Cn1cccc1C(=O)O)NC1CCCCC1
InChIInChI=1S/C20H25N3O3/c24-19(25)18-11-6-12-23(18)14-16-8-5-4-7-15(16)13-21-20(26)22-17-9-2-1-3-10-17/h4-8,11-12,17H,1-3,9-10,13-14H2,(H,24,25)(H2,21,22,26)
InChIKeyJPICYFKFRQAWQC-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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Related Compounds

1-((2-fluorophenyl)methyl)-1H-pyrrole-2-carboxylic acid
CID 3245457
1-Benzyl-1H-pyrrole-2-carboxylic acid
CID 14985839
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
4-phenethyl-1H-pyrrole-2-carboxylic Acid
CID 11845294
2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid
CID 127033166
1-methyl-4-phenyl-1H-pyrrole-2-carboxylic acid
CID 13331296
1-[[4-[(Cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid
CID 71450212
Ethyl 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71453845
Ethyl 1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71457365
Ethyl 1-[[2-[(1-adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71457366
1-[[2-[(1-Adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid
CID 71457369
1-[[4-[(1-Adamantylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid
CID 71457370

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid (CID 71452039) is 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid is O=C(NCc1ccccc1Cn1cccc1C(=O)O)NC1CCCCC1.
What is the InChIKey of 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
The InChIKey is JPICYFKFRQAWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c24-19(25)18-11-6-12-23(18)14-16-8-5-4-7-15(16)13-21-20(26)22-17-9-2-1-3-10-17/h4-8,11-12,17H,1-3,9-10,13-14H2,(H,24,25)(H2,21,22,26).
What are the key properties of 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid?
1-[[2-[(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-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 71452039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).