3-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride

C21H30ClN3O3 — CID 70073197

IUPAC3-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride
SMILESCl.NCC12CCC(N3CCN(c4ccc(CCC(=O)O)cc4)C3=O)(CC1)CC2
InChIInChI=1S/C21H29N3O3.ClH/c22-15-20-7-10-21(11-8-20,12-9-20)24-14-13-23(19(24)27)17-4-1-16(2-5-17)3-6-18(25)26;/h1-2,4-5H,3,6-15,22H2,(H,25,26);1H
InChIKeyGRARJYQLMIHVKG-UHFFFAOYSA-N
MW407.94 g/mol
LogP3.42
Rot. Bonds6

About 3-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride

3-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 70073197) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is 3-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride
PubChem CID70073197
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC Name3-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride
SMILESCl.NCC12CCC(N3CCN(c4ccc(CCC(=O)O)cc4)C3=O)(CC1)CC2
InChIInChI=1S/C21H29N3O3.ClH/c22-15-20-7-10-21(11-8-20,12-9-20)24-14-13-23(19(24)27)17-4-1-16(2-5-17)3-6-18(25)26;/h1-2,4-5H,3,6-15,22H2,(H,25,26);1H
InChIKeyGRARJYQLMIHVKG-UHFFFAOYSA-N
XLogP3.42
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride (CID 70073197) is 3-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride is Cl.NCC12CCC(N3CCN(c4ccc(CCC(=O)O)cc4)C3=O)(CC1)CC2.
What is the InChIKey of 3-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is GRARJYQLMIHVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.ClH/c22-15-20-7-10-21(11-8-20,12-9-20)24-14-13-23(19(24)27)17-4-1-16(2-5-17)3-6-18(25)26;/h1-2,4-5H,3,6-15,22H2,(H,25,26);1H.
What are the key properties of 3-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride?
3-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 407.94 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 70073197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).