2-amino-2-[3-[(2,4-dichlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid

C19H23Cl2N3O2 — CID 123535584

IUPAC2-amino-2-[3-[(2,4-dichlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid
SMILESCC(C)c1nc2c(n1Cc1ccc(Cl)cc1Cl)C(C(N)C(=O)O)CCC2
InChIInChI=1S/C19H23Cl2N3O2/c1-10(2)18-23-15-5-3-4-13(16(22)19(25)26)17(15)24(18)9-11-6-7-12(20)8-14(11)21/h6-8,10,13,16H,3-5,9,22H2,1-2H3,(H,25,26)
InChIKeyJSAVCBQCJFGGIT-UHFFFAOYSA-N
MW396.32 g/mol
LogP4.19
Rot. Bonds5

About 2-amino-2-[3-[(2,4-dichlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid

2-amino-2-[3-[(2,4-dichlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid (PubChem CID 123535584) has the molecular formula C19H23Cl2N3O2 and a molecular weight of 396.32 g/mol. Its IUPAC name is 2-amino-2-[3-[(2,4-dichlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[3-[(2,4-dichlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid
PubChem CID123535584
Molecular FormulaC19H23Cl2N3O2
Molecular Weight396.32 g/mol
Exact Mass395.12
IUPAC Name2-amino-2-[3-[(2,4-dichlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid
SMILESCC(C)c1nc2c(n1Cc1ccc(Cl)cc1Cl)C(C(N)C(=O)O)CCC2
InChIInChI=1S/C19H23Cl2N3O2/c1-10(2)18-23-15-5-3-4-13(16(22)19(25)26)17(15)24(18)9-11-6-7-12(20)8-14(11)21/h6-8,10,13,16H,3-5,9,22H2,1-2H3,(H,25,26)
InChIKeyJSAVCBQCJFGGIT-UHFFFAOYSA-N
XLogP4.19
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-[(2,4-dichlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid?
The IUPAC name of 2-amino-2-[3-[(2,4-dichlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid (CID 123535584) is 2-amino-2-[3-[(2,4-dichlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[3-[(2,4-dichlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid?
The canonical SMILES for 2-amino-2-[3-[(2,4-dichlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid is CC(C)c1nc2c(n1Cc1ccc(Cl)cc1Cl)C(C(N)C(=O)O)CCC2.
What is the InChIKey of 2-amino-2-[3-[(2,4-dichlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid?
The InChIKey is JSAVCBQCJFGGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N3O2/c1-10(2)18-23-15-5-3-4-13(16(22)19(25)26)17(15)24(18)9-11-6-7-12(20)8-14(11)21/h6-8,10,13,16H,3-5,9,22H2,1-2H3,(H,25,26).
What are the key properties of 2-amino-2-[3-[(2,4-dichlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid?
2-amino-2-[3-[(2,4-dichlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid has a molecular weight of 396.32 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-[(2,4-dichlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid is sourced from PubChem (CID 123535584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).