3-[4-[5-[4-(aminomethyl)cyclohexyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid

C19H27N3O3 — CID 22075276

IUPAC3-[4-[5-[4-(aminomethyl)cyclohexyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid
SMILESNCC1CCC(C2CNC(=O)N2c2ccc(CCC(=O)O)cc2)CC1
InChIInChI=1S/C19H27N3O3/c20-11-14-1-6-15(7-2-14)17-12-21-19(25)22(17)16-8-3-13(4-9-16)5-10-18(23)24/h3-4,8-9,14-15,17H,1-2,5-7,10-12,20H2,(H,21,25)(H,23,24)
InChIKeyQNXJJBZLAFETHT-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.37
Rot. Bonds6

About 3-[4-[5-[4-(aminomethyl)cyclohexyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid

3-[4-[5-[4-(aminomethyl)cyclohexyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid (PubChem CID 22075276) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 3-[4-[5-[4-(aminomethyl)cyclohexyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[4-(aminomethyl)cyclohexyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid
PubChem CID22075276
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name3-[4-[5-[4-(aminomethyl)cyclohexyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid
SMILESNCC1CCC(C2CNC(=O)N2c2ccc(CCC(=O)O)cc2)CC1
InChIInChI=1S/C19H27N3O3/c20-11-14-1-6-15(7-2-14)17-12-21-19(25)22(17)16-8-3-13(4-9-16)5-10-18(23)24/h3-4,8-9,14-15,17H,1-2,5-7,10-12,20H2,(H,21,25)(H,23,24)
InChIKeyQNXJJBZLAFETHT-UHFFFAOYSA-N
XLogP2.37
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-(aminomethyl)cyclohexyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[5-[4-(aminomethyl)cyclohexyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid (CID 22075276) is 3-[4-[5-[4-(aminomethyl)cyclohexyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[4-(aminomethyl)cyclohexyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-[4-(aminomethyl)cyclohexyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid is NCC1CCC(C2CNC(=O)N2c2ccc(CCC(=O)O)cc2)CC1.
What is the InChIKey of 3-[4-[5-[4-(aminomethyl)cyclohexyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid?
The InChIKey is QNXJJBZLAFETHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c20-11-14-1-6-15(7-2-14)17-12-21-19(25)22(17)16-8-3-13(4-9-16)5-10-18(23)24/h3-4,8-9,14-15,17H,1-2,5-7,10-12,20H2,(H,21,25)(H,23,24).
What are the key properties of 3-[4-[5-[4-(aminomethyl)cyclohexyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid?
3-[4-[5-[4-(aminomethyl)cyclohexyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid has a molecular weight of 345.44 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[4-(aminomethyl)cyclohexyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 22075276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).