4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide

C15H17N3O4 — CID 122157909

IUPAC4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide
SMILESCc1occc1CN(C)Cc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O4/c1-10-12(5-6-22-10)8-17(2)9-13-4-3-11(15(16)19)7-14(13)18(20)21/h3-7H,8-9H2,1-2H3,(H2,16,19)
InChIKeyWWFBZONNFBBCKD-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.23
Rot. Bonds6

About 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide

4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide (PubChem CID 122157909) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide
PubChem CID122157909
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide
SMILESCc1occc1CN(C)Cc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O4/c1-10-12(5-6-22-10)8-17(2)9-13-4-3-11(15(16)19)7-14(13)18(20)21/h3-7H,8-9H2,1-2H3,(H2,16,19)
InChIKeyWWFBZONNFBBCKD-UHFFFAOYSA-N
XLogP2.23
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986908
(4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate
CID 27190537
4-ethyl-3-nitrobenzamide
CID 57169483
4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide
CID 61426456
4-methoxy-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide
CID 122157865
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]acetamide
CID 61370638
4-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-3-nitrobenzamide
CID 116653007
methyl 6-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitropyridine-3-carboxylate
CID 100700234
3-methyl-N-[2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 86787096
4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide
CID 60968329
1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone
CID 104529580

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide?
The IUPAC name of 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide (CID 122157909) is 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide is Cc1occc1CN(C)Cc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide?
The InChIKey is WWFBZONNFBBCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-10-12(5-6-22-10)8-17(2)9-13-4-3-11(15(16)19)7-14(13)18(20)21/h3-7H,8-9H2,1-2H3,(H2,16,19).
What are the key properties of 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide?
4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide has a molecular weight of 303.32 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide is sourced from PubChem (CID 122157909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).