N-[(4-bromophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine;oxalic acid

C19H17BrN4O6 — CID 163327459

IUPACN-[(4-bromophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine;oxalic acid
SMILESCn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1ccc(Br)cc1.O=C(O)C(=O)O
InChIInChI=1S/C17H15BrN4O2.C2H2O4/c1-21-16(13-3-2-4-15(9-13)22(23)24)11-20-17(21)19-10-12-5-7-14(18)8-6-12;3-1(4)2(5)6/h2-9,11H,10H2,1H3,(H,19,20);(H,3,4)(H,5,6)
InChIKeyFJTHPTBYBQKPKZ-UHFFFAOYSA-N
MW477.27 g/mol
LogP3.53
Rot. Bonds5

About N-[(4-bromophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine;oxalic acid

N-[(4-bromophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine;oxalic acid (PubChem CID 163327459) has the molecular formula C19H17BrN4O6 and a molecular weight of 477.27 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine;oxalic acid.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine;oxalic acid
PubChem CID163327459
Molecular FormulaC19H17BrN4O6
Molecular Weight477.27 g/mol
Exact Mass476.03
IUPAC NameN-[(4-bromophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine;oxalic acid
SMILESCn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1ccc(Br)cc1.O=C(O)C(=O)O
InChIInChI=1S/C17H15BrN4O2.C2H2O4/c1-21-16(13-3-2-4-15(9-13)22(23)24)11-20-17(21)19-10-12-5-7-14(18)8-6-12;3-1(4)2(5)6/h2-9,11H,10H2,1H3,(H,19,20);(H,3,4)(H,5,6)
InChIKeyFJTHPTBYBQKPKZ-UHFFFAOYSA-N
XLogP3.53
TPSA147.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.27
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
2-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol
CID 4308906
2,6-ditert-butyl-4-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol
CID 5180822
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-(3-methoxyphenyl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 126460185
4-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol
CID 35264066
5-(4-chlorophenyl)-1-methyl-N-[(3-nitrophenyl)methyl]imidazol-2-amine
CID 4298645
N-[(3-bromophenyl)methyl]-1-methyl-5-(4-methylphenyl)imidazol-2-amine;oxalic acid
CID 163327530
1-methyl-5-(4-methylphenyl)-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 163327528
5-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
CID 163326874

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine;oxalic acid?
The IUPAC name of N-[(4-bromophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine;oxalic acid (CID 163327459) is N-[(4-bromophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine;oxalic acid.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine;oxalic acid?
The canonical SMILES for N-[(4-bromophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine;oxalic acid is Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1ccc(Br)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine;oxalic acid?
The InChIKey is FJTHPTBYBQKPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O2.C2H2O4/c1-21-16(13-3-2-4-15(9-13)22(23)24)11-20-17(21)19-10-12-5-7-14(18)8-6-12;3-1(4)2(5)6/h2-9,11H,10H2,1H3,(H,19,20);(H,3,4)(H,5,6).
What are the key properties of N-[(4-bromophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine;oxalic acid?
N-[(4-bromophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine;oxalic acid has a molecular weight of 477.27 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine;oxalic acid is sourced from PubChem (CID 163327459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).