5-tert-butyl-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol

C23H27N3O — CID 135528709

IUPAC5-tert-butyl-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol
SMILESC[C@H](Cc1cnc[nH]1)/N=C(\c1ccccc1)c1ccc(C(C)(C)C)cc1O
InChIInChI=1S/C23H27N3O/c1-16(12-19-14-24-15-25-19)26-22(17-8-6-5-7-9-17)20-11-10-18(13-21(20)27)23(2,3)4/h5-11,13-16,27H,12H2,1-4H3,(H,24,25)/b26-22+/t16-/m1/s1
InChIKeyLIFNWRWGVFUQSR-RAFCBBKXSA-N
MW361.49 g/mol
LogP4.88
Rot. Bonds5

About 5-tert-butyl-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol

5-tert-butyl-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol (PubChem CID 135528709) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 5-tert-butyl-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol.

Molecular Properties

Compound Name5-tert-butyl-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol
PubChem CID135528709
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name5-tert-butyl-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol
SMILESC[C@H](Cc1cnc[nH]1)/N=C(\c1ccccc1)c1ccc(C(C)(C)C)cc1O
InChIInChI=1S/C23H27N3O/c1-16(12-19-14-24-15-25-19)26-22(17-8-6-5-7-9-17)20-11-10-18(13-21(20)27)23(2,3)4/h5-11,13-16,27H,12H2,1-4H3,(H,24,25)/b26-22+/t16-/m1/s1
InChIKeyLIFNWRWGVFUQSR-RAFCBBKXSA-N
XLogP4.88
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol
CID 135529852
4-fluoro-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-propan-2-ylcarbonimidoyl]phenol
CID 136917736
N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-1-phenylmethanimine
CID 10353167
2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 167937215
2-amino-3-(1H-imidazol-5-yl)propanoic acid;chromium(3+);2-[1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 135659308
(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 136740404
(2R)-1-(1H-imidazol-5-yl)propan-2-amine chloride
CID 53313193
2-amino-3-(1H-imidazol-5-yl)propanoic acid;4-tert-butylbenzenesulfonic acid
CID 17352680
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;2-benzamidoacetic acid
CID 66911727
(1R)-N-(1H-imidazol-5-ylmethyl)-1-phenylethanamine
CID 63714042
2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 3154321
2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 569657

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol?
The IUPAC name of 5-tert-butyl-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol (CID 135528709) is 5-tert-butyl-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol.
What is the SMILES notation for 5-tert-butyl-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol?
The canonical SMILES for 5-tert-butyl-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol is C[C@H](Cc1cnc[nH]1)/N=C(\c1ccccc1)c1ccc(C(C)(C)C)cc1O.
What is the InChIKey of 5-tert-butyl-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol?
The InChIKey is LIFNWRWGVFUQSR-RAFCBBKXSA-N. The full InChI is InChI=1S/C23H27N3O/c1-16(12-19-14-24-15-25-19)26-22(17-8-6-5-7-9-17)20-11-10-18(13-21(20)27)23(2,3)4/h5-11,13-16,27H,12H2,1-4H3,(H,24,25)/b26-22+/t16-/m1/s1.
What are the key properties of 5-tert-butyl-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol?
5-tert-butyl-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol has a molecular weight of 361.49 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]phenol is sourced from PubChem (CID 135528709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).