N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-3-methyl-4-nitrobenzamide

C20H18N4O5 — CID 46525396

IUPACN-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc(NC(=O)NCc3ccco3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O5/c1-13-11-14(4-9-18(13)24(27)28)19(25)22-15-5-7-16(8-6-15)23-20(26)21-12-17-3-2-10-29-17/h2-11H,12H2,1H3,(H,22,25)(H2,21,23,26)
InChIKeyDKGCKJDQJCTOQJ-UHFFFAOYSA-N
MW394.39 g/mol
LogP4.07
Rot. Bonds6

About N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-3-methyl-4-nitrobenzamide

N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-3-methyl-4-nitrobenzamide (PubChem CID 46525396) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-3-methyl-4-nitrobenzamide
PubChem CID46525396
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC NameN-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc(NC(=O)NCc3ccco3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O5/c1-13-11-14(4-9-18(13)24(27)28)19(25)22-15-5-7-16(8-6-15)23-20(26)21-12-17-3-2-10-29-17/h2-11H,12H2,1H3,(H,22,25)(H2,21,23,26)
InChIKeyDKGCKJDQJCTOQJ-UHFFFAOYSA-N
XLogP4.07
TPSA126.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.07
H-Bond Donors ≤ 53
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

N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-3-methoxy-4-methylbenzamide
CID 35338148
N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-6-methylpyridine-3-carboxamide
CID 29367485
N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide
CID 90605026
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
N-[2-[4-(furan-2-ylmethylcarbamoylamino)anilino]-2-oxoethyl]-3-methylbenzamide
CID 134050575
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-4-methylsulfonyl-3-nitrobenzamide
CID 4849467
3-N-(4-acetamidophenyl)-1-N-(furan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109054046
4-(difluoromethoxy)-N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]benzamide
CID 35335808
N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-4-[(E)-methoxyiminomethyl]benzamide
CID 134050707
N-(4-cyclohexylphenyl)-3-methyl-4-nitrobenzamide
CID 155697179
N-[4-(diethylaminomethyl)phenyl]-3-methyl-4-nitrobenzamide
CID 959332

Frequently Asked Questions

What is the IUPAC name of N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-3-methyl-4-nitrobenzamide (CID 46525396) is N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)Nc2ccc(NC(=O)NCc3ccco3)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-3-methyl-4-nitrobenzamide?
The InChIKey is DKGCKJDQJCTOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-13-11-14(4-9-18(13)24(27)28)19(25)22-15-5-7-16(8-6-15)23-20(26)21-12-17-3-2-10-29-17/h2-11H,12H2,1H3,(H,22,25)(H2,21,23,26).
What are the key properties of N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-3-methyl-4-nitrobenzamide?
N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-3-methyl-4-nitrobenzamide has a molecular weight of 394.39 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 46525396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).