3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitro-N-(2-phenylethyl)benzamide

C22H22N2O3S — CID 18206620

IUPAC3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitro-N-(2-phenylethyl)benzamide
SMILESCc1ccc(CN(CCc2ccccc2)C(=O)c2ccc([N+](=O)[O-])c(C)c2)s1
InChIInChI=1S/C22H22N2O3S/c1-16-14-19(9-11-21(16)24(26)27)22(25)23(15-20-10-8-17(2)28-20)13-12-18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3
InChIKeyDIWFVDAETFRPDW-UHFFFAOYSA-N
MW394.50 g/mol
LogP5.16
Rot. Bonds7

About 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitro-N-(2-phenylethyl)benzamide

3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitro-N-(2-phenylethyl)benzamide (PubChem CID 18206620) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitro-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitro-N-(2-phenylethyl)benzamide
PubChem CID18206620
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitro-N-(2-phenylethyl)benzamide
SMILESCc1ccc(CN(CCc2ccccc2)C(=O)c2ccc([N+](=O)[O-])c(C)c2)s1
InChIInChI=1S/C22H22N2O3S/c1-16-14-19(9-11-21(16)24(26)27)22(25)23(15-20-10-8-17(2)28-20)13-12-18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3
InChIKeyDIWFVDAETFRPDW-UHFFFAOYSA-N
XLogP5.16
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)benzamide
CID 18206826
N-(2-aminoethyl)-3-methyl-4-nitro-N-(2-phenylethyl)benzamide
CID 120887038
N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 46538315
N-benzyl-N,3-dimethyl-4-nitrobenzamide
CID 786991
3-cyano-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)benzamide
CID 7995051
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-prop-2-enylbenzamide
CID 4573457
5-chloro-N-[(5-methylthiophen-2-yl)methyl]-6-oxo-N-(2-phenylethyl)-1H-pyridine-3-carboxamide
CID 47061813
4-methoxy-3-nitro-N-(2-phenylethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 9166650
(E)-N-[(5-methylthiophen-2-yl)methyl]-3-(4-nitrophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 18286259
3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985
N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227
N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 24586586

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitro-N-(2-phenylethyl)benzamide?
The IUPAC name of 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitro-N-(2-phenylethyl)benzamide (CID 18206620) is 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitro-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitro-N-(2-phenylethyl)benzamide?
The canonical SMILES for 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitro-N-(2-phenylethyl)benzamide is Cc1ccc(CN(CCc2ccccc2)C(=O)c2ccc([N+](=O)[O-])c(C)c2)s1.
What is the InChIKey of 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitro-N-(2-phenylethyl)benzamide?
The InChIKey is DIWFVDAETFRPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-16-14-19(9-11-21(16)24(26)27)22(25)23(15-20-10-8-17(2)28-20)13-12-18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3.
What are the key properties of 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitro-N-(2-phenylethyl)benzamide?
3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitro-N-(2-phenylethyl)benzamide has a molecular weight of 394.50 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-nitro-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 18206620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).