methyl 3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate

C20H18N4O5 — CID 37426793

IUPACmethyl 3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(Cn3ccnc3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O5/c1-29-20(26)17-8-16(9-18(10-17)24(27)28)19(25)22-11-14-2-4-15(5-3-14)12-23-7-6-21-13-23/h2-10,13H,11-12H2,1H3,(H,22,25)
InChIKeyNCHPYXNWZPSVNT-UHFFFAOYSA-N
MW394.39 g/mol
LogP2.56
Rot. Bonds7

About methyl 3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate

methyl 3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate (PubChem CID 37426793) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is methyl 3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate
PubChem CID37426793
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Namemethyl 3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(Cn3ccnc3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O5/c1-29-20(26)17-8-16(9-18(10-17)24(27)28)19(25)22-11-14-2-4-15(5-3-14)12-23-7-6-21-13-23/h2-10,13H,11-12H2,1H3,(H,22,25)
InChIKeyNCHPYXNWZPSVNT-UHFFFAOYSA-N
XLogP2.56
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 3-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate
CID 36889124
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide
CID 37426924
methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate
CID 1279660
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-(4-nitrophenoxy)acetamide
CID 34906740
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 37424935
3-fluoro-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylbenzamide
CID 37424570
4-(dimethylsulfamoyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 34906685
4-butoxy-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 35859104
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55476393
4-(imidazol-1-ylmethyl)-N-[2-(2-methoxyethoxy)ethyl]benzamide
CID 86844740
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 43918036
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropoxy)benzamide
CID 37425289

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate (CID 37426793) is methyl 3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)NCc2ccc(Cn3ccnc3)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate?
The InChIKey is NCHPYXNWZPSVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-29-20(26)17-8-16(9-18(10-17)24(27)28)19(25)22-11-14-2-4-15(5-3-14)12-23-7-6-21-13-23/h2-10,13H,11-12H2,1H3,(H,22,25).
What are the key properties of methyl 3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate?
methyl 3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate has a molecular weight of 394.39 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 37426793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).