3-[4-[3-(5-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride

C22H26ClN3O3 — CID 70086129

IUPAC3-[4-[3-(5-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride
SMILESCl.NC1CCCc2cc(N3CCN(c4ccc(CCC(=O)O)cc4)C3=O)ccc21
InChIInChI=1S/C22H25N3O3.ClH/c23-20-3-1-2-16-14-18(9-10-19(16)20)25-13-12-24(22(25)28)17-7-4-15(5-8-17)6-11-21(26)27;/h4-5,7-10,14,20H,1-3,6,11-13,23H2,(H,26,27);1H
InChIKeyLOWAVCKHLPSFHK-UHFFFAOYSA-N
MW415.92 g/mol
LogP3.91
Rot. Bonds5

About 3-[4-[3-(5-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride

3-[4-[3-(5-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 70086129) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is 3-[4-[3-(5-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[3-(5-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride
PubChem CID70086129
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name3-[4-[3-(5-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride
SMILESCl.NC1CCCc2cc(N3CCN(c4ccc(CCC(=O)O)cc4)C3=O)ccc21
InChIInChI=1S/C22H25N3O3.ClH/c23-20-3-1-2-16-14-18(9-10-19(16)20)25-13-12-24(22(25)28)17-7-4-15(5-8-17)6-11-21(26)27;/h4-5,7-10,14,20H,1-3,6,11-13,23H2,(H,26,27);1H
InChIKeyLOWAVCKHLPSFHK-UHFFFAOYSA-N
XLogP3.91
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(5-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[3-(5-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride (CID 70086129) is 3-[4-[3-(5-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[3-(5-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[3-(5-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride is Cl.NC1CCCc2cc(N3CCN(c4ccc(CCC(=O)O)cc4)C3=O)ccc21.
What is the InChIKey of 3-[4-[3-(5-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is LOWAVCKHLPSFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3.ClH/c23-20-3-1-2-16-14-18(9-10-19(16)20)25-13-12-24(22(25)28)17-7-4-15(5-8-17)6-11-21(26)27;/h4-5,7-10,14,20H,1-3,6,11-13,23H2,(H,26,27);1H.
What are the key properties of 3-[4-[3-(5-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride?
3-[4-[3-(5-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 415.92 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(5-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoimidazolidin-1-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 70086129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).