[3,3-dimethyl-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]butyl]carbamic acid

C22H25N3O2 — CID 69443380

IUPAC[3,3-dimethyl-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]butyl]carbamic acid
SMILESCC(C)(C)C(CNC(=O)O)c1ncc(-c2ccc(-c3ccccc3)cc2)[nH]1
InChIInChI=1S/C22H25N3O2/c1-22(2,3)18(13-24-21(26)27)20-23-14-19(25-20)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,14,18,24H,13H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyTWAJUECWJWHILA-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.14
Rot. Bonds5

About [3,3-dimethyl-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]butyl]carbamic acid

[3,3-dimethyl-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]butyl]carbamic acid (PubChem CID 69443380) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is [3,3-dimethyl-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]butyl]carbamic acid.

Molecular Properties

Compound Name[3,3-dimethyl-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]butyl]carbamic acid
PubChem CID69443380
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name[3,3-dimethyl-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]butyl]carbamic acid
SMILESCC(C)(C)C(CNC(=O)O)c1ncc(-c2ccc(-c3ccccc3)cc2)[nH]1
InChIInChI=1S/C22H25N3O2/c1-22(2,3)18(13-24-21(26)27)20-23-14-19(25-20)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,14,18,24H,13H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyTWAJUECWJWHILA-UHFFFAOYSA-N
XLogP5.14
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]butyl]carbamic acid?
The IUPAC name of [3,3-dimethyl-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]butyl]carbamic acid (CID 69443380) is [3,3-dimethyl-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]butyl]carbamic acid.
What is the SMILES notation for [3,3-dimethyl-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]butyl]carbamic acid?
The canonical SMILES for [3,3-dimethyl-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]butyl]carbamic acid is CC(C)(C)C(CNC(=O)O)c1ncc(-c2ccc(-c3ccccc3)cc2)[nH]1.
What is the InChIKey of [3,3-dimethyl-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]butyl]carbamic acid?
The InChIKey is TWAJUECWJWHILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-22(2,3)18(13-24-21(26)27)20-23-14-19(25-20)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,14,18,24H,13H2,1-3H3,(H,23,25)(H,26,27).
What are the key properties of [3,3-dimethyl-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]butyl]carbamic acid?
[3,3-dimethyl-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]butyl]carbamic acid has a molecular weight of 363.46 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]butyl]carbamic acid is sourced from PubChem (CID 69443380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).