2-methyl-3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride

C23H28ClN3O3 — CID 18943544

IUPAC2-methyl-3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride
SMILESCC(Cc1ccc(N2CCN(c3ccc4c(c3)CCNCC4)C2=O)cc1)C(=O)O.Cl
InChIInChI=1S/C23H27N3O3.ClH/c1-16(22(27)28)14-17-2-5-20(6-3-17)25-12-13-26(23(25)29)21-7-4-18-8-10-24-11-9-19(18)15-21;/h2-7,15-16,24H,8-14H2,1H3,(H,27,28);1H
InChIKeyOCKNVYCZTXQSHC-UHFFFAOYSA-N
MW429.95 g/mol
LogP3.51
Rot. Bonds5

About 2-methyl-3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride

2-methyl-3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 18943544) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-methyl-3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-methyl-3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride
PubChem CID18943544
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name2-methyl-3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride
SMILESCC(Cc1ccc(N2CCN(c3ccc4c(c3)CCNCC4)C2=O)cc1)C(=O)O.Cl
InChIInChI=1S/C23H27N3O3.ClH/c1-16(22(27)28)14-17-2-5-20(6-3-17)25-12-13-26(23(25)29)21-7-4-18-8-10-24-11-9-19(18)15-21;/h2-7,15-16,24H,8-14H2,1H3,(H,27,28);1H
InChIKeyOCKNVYCZTXQSHC-UHFFFAOYSA-N
XLogP3.51
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 2-methyl-3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride (CID 18943544) is 2-methyl-3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 2-methyl-3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 2-methyl-3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride is CC(Cc1ccc(N2CCN(c3ccc4c(c3)CCNCC4)C2=O)cc1)C(=O)O.Cl.
What is the InChIKey of 2-methyl-3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is OCKNVYCZTXQSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3.ClH/c1-16(22(27)28)14-17-2-5-20(6-3-17)25-12-13-26(23(25)29)21-7-4-18-8-10-24-11-9-19(18)15-21;/h2-7,15-16,24H,8-14H2,1H3,(H,27,28);1H.
What are the key properties of 2-methyl-3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride?
2-methyl-3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 429.95 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 18943544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).