tert-butyl-[(1R)-1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamic acid

C22H33N3O3 — CID 67213698

IUPACtert-butyl-[(1R)-1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamic acid
SMILESCCCCCC[C@H](c1ncc(-c2ccccc2OC)[nH]1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C22H33N3O3/c1-6-7-8-9-13-18(25(21(26)27)22(2,3)4)20-23-15-17(24-20)16-12-10-11-14-19(16)28-5/h10-12,14-15,18H,6-9,13H2,1-5H3,(H,23,24)(H,26,27)/t18-/m1/s1
InChIKeyCESUKYXOWJQXON-GOSISDBHSA-N
MW387.52 g/mol
LogP5.88
Rot. Bonds9

About tert-butyl-[(1R)-1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamic acid

tert-butyl-[(1R)-1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamic acid (PubChem CID 67213698) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is tert-butyl-[(1R)-1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1R)-1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamic acid
PubChem CID67213698
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Nametert-butyl-[(1R)-1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamic acid
SMILESCCCCCC[C@H](c1ncc(-c2ccccc2OC)[nH]1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C22H33N3O3/c1-6-7-8-9-13-18(25(21(26)27)22(2,3)4)20-23-15-17(24-20)16-12-10-11-14-19(16)28-5/h10-12,14-15,18H,6-9,13H2,1-5H3,(H,23,24)(H,26,27)/t18-/m1/s1
InChIKeyCESUKYXOWJQXON-GOSISDBHSA-N
XLogP5.88
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamate
CID 90777613
tert-butyl-[(1R)-1-(5-phenyl-1H-imidazol-2-yl)butyl]carbamic acid
CID 67214955
tert-butyl-[1-(5-cyclohexyl-1H-imidazol-2-yl)heptyl]carbamic acid
CID 69440324
2-amino-2-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]acetic acid
CID 116881506
4-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]butanoic acid
CID 116878678
3-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]-2-methylpropanoic acid
CID 116878905
(1R)-N,N-dihexyl-1-(5-phenyl-1H-imidazol-2-yl)heptan-1-amine
CID 67214777
N-[2-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]ethyl]-2-methylpropan-2-amine
CID 60850115
[5-(2-methoxyphenyl)-1H-imidazol-2-yl]methanamine
CID 43649243
[(1R)-2-(1-benzothiophen-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]-tert-butylcarbamic acid
CID 90760906
(2R)-2-amino-N-methyl-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)pentyl]-3-sulfanylpropanamide
CID 11688810
2-(2-chloroethyl)-5-(2-methoxyphenyl)-1H-imidazole
CID 116878237

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R)-1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamic acid?
The IUPAC name of tert-butyl-[(1R)-1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamic acid (CID 67213698) is tert-butyl-[(1R)-1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1R)-1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1R)-1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamic acid is CCCCCC[C@H](c1ncc(-c2ccccc2OC)[nH]1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1R)-1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamic acid?
The InChIKey is CESUKYXOWJQXON-GOSISDBHSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-6-7-8-9-13-18(25(21(26)27)22(2,3)4)20-23-15-17(24-20)16-12-10-11-14-19(16)28-5/h10-12,14-15,18H,6-9,13H2,1-5H3,(H,23,24)(H,26,27)/t18-/m1/s1.
What are the key properties of tert-butyl-[(1R)-1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamic acid?
tert-butyl-[(1R)-1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamic acid has a molecular weight of 387.52 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R)-1-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]heptyl]carbamic acid is sourced from PubChem (CID 67213698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).