2,6-ditert-butyl-4-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol

C25H32N4O3 — CID 5180822

IUPAC2,6-ditert-butyl-4-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol
SMILESCn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H32N4O3/c1-24(2,3)19-11-16(12-20(22(19)30)25(4,5)6)14-26-23-27-15-21(28(23)7)17-9-8-10-18(13-17)29(31)32/h8-13,15,30H,14H2,1-7H3,(H,26,27)
InChIKeyQFGLVUUGYWVJMN-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.91
Rot. Bonds5

About 2,6-ditert-butyl-4-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol

2,6-ditert-butyl-4-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol (PubChem CID 5180822) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol
PubChem CID5180822
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name2,6-ditert-butyl-4-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol
SMILESCn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H32N4O3/c1-24(2,3)19-11-16(12-20(22(19)30)25(4,5)6)14-26-23-27-15-21(28(23)7)17-9-8-10-18(13-17)29(31)32/h8-13,15,30H,14H2,1-7H3,(H,26,27)
InChIKeyQFGLVUUGYWVJMN-UHFFFAOYSA-N
XLogP5.91
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol
CID 4308906
1-methyl-5-(3-nitrophenyl)-N-[(4-phenylphenyl)methyl]imidazol-2-amine
CID 3556479
1-methyl-N-[(3-methylphenyl)methyl]-5-(3-nitrophenyl)imidazol-2-amine
CID 1096481
N-[(4-bromophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine;oxalic acid
CID 163327459
N-[(2,6-dichlorophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine
CID 3432279
N-[(2-chlorophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine
CID 4214061
5-(4-chlorophenyl)-1-methyl-N-[(3-nitrophenyl)methyl]imidazol-2-amine
CID 4298645
4-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol
CID 35264066
4-[[[5-(3-chlorophenyl)-1-methylimidazol-2-yl]amino]methyl]-2-methoxyphenol
CID 3566909
N-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]-3-nitrobenzamide
CID 3561615
5-(3-methoxyphenyl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 126460185
3-tert-butyl-1-methyl-5-(3-nitrophenyl)pyrazole
CID 154682928

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol (CID 5180822) is 2,6-ditert-butyl-4-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol is Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol?
The InChIKey is QFGLVUUGYWVJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-24(2,3)19-11-16(12-20(22(19)30)25(4,5)6)14-26-23-27-15-21(28(23)7)17-9-8-10-18(13-17)29(31)32/h8-13,15,30H,14H2,1-7H3,(H,26,27).
What are the key properties of 2,6-ditert-butyl-4-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol?
2,6-ditert-butyl-4-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol has a molecular weight of 436.56 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol is sourced from PubChem (CID 5180822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).