4-(methylamino)-3-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide

C21H23N5O3 — CID 47059181

IUPAC4-(methylamino)-3-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide
SMILESCNc1ccc(C(=O)Nc2cccc(Cn3ccnc3C(C)C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O3/c1-14(2)20-23-9-10-25(20)13-15-5-4-6-17(11-15)24-21(27)16-7-8-18(22-3)19(12-16)26(28)29/h4-12,14,22H,13H2,1-3H3,(H,24,27)
InChIKeyDEVWZRMOLTZEKV-UHFFFAOYSA-N
MW393.45 g/mol
LogP4.26
Rot. Bonds7

About 4-(methylamino)-3-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide

4-(methylamino)-3-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide (PubChem CID 47059181) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 4-(methylamino)-3-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-(methylamino)-3-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide
PubChem CID47059181
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name4-(methylamino)-3-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide
SMILESCNc1ccc(C(=O)Nc2cccc(Cn3ccnc3C(C)C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H23N5O3/c1-14(2)20-23-9-10-25(20)13-15-5-4-6-17(11-15)24-21(27)16-7-8-18(22-3)19(12-16)26(28)29/h4-12,14,22H,13H2,1-3H3,(H,24,27)
InChIKeyDEVWZRMOLTZEKV-UHFFFAOYSA-N
XLogP4.26
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.26
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-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide
CID 55859459
2,3-dimethyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]quinoxaline-6-carboxamide
CID 55857928
2-(methylamino)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide
CID 120703872
N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]naphthalene-1-carboxamide
CID 55858949
4-(methylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 9341535
(2R)-2-amino-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]propanamide;dihydrochloride
CID 119855817
4-(cyclopropylamino)-3-nitro-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 55612859
3-(2-oxopyrrolidin-1-yl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide
CID 55859586
5-ethyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-1H-pyrazole-3-carboxamide
CID 78901705
3,5-dimethyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-4-(pyridin-3-ylmethoxy)benzamide
CID 55859602
1-tert-butyl-5-propan-2-yl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide
CID 55859731
1-methyl-6-oxo-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]-4,5-dihydropyridazine-3-carboxamide
CID 47059179

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-3-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide?
The IUPAC name of 4-(methylamino)-3-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide (CID 47059181) is 4-(methylamino)-3-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 4-(methylamino)-3-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide?
The canonical SMILES for 4-(methylamino)-3-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide is CNc1ccc(C(=O)Nc2cccc(Cn3ccnc3C(C)C)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(methylamino)-3-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide?
The InChIKey is DEVWZRMOLTZEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-14(2)20-23-9-10-25(20)13-15-5-4-6-17(11-15)24-21(27)16-7-8-18(22-3)19(12-16)26(28)29/h4-12,14,22H,13H2,1-3H3,(H,24,27).
What are the key properties of 4-(methylamino)-3-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide?
4-(methylamino)-3-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide has a molecular weight of 393.45 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-3-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 47059181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).