N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide

C26H29N3O4S — CID 4317241

IUPACN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide
SMILESCCC(C)N(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C26H29N3O4S/c1-4-20(3)28(26(31)22-13-12-19(2)24(15-22)29(32)33)18-25(30)27(17-23-11-8-14-34-23)16-21-9-6-5-7-10-21/h5-15,20H,4,16-18H2,1-3H3
InChIKeyURMODVBIUIUDHW-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.43
Rot. Bonds10

About N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide

N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide (PubChem CID 4317241) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide
PubChem CID4317241
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC NameN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide
SMILESCCC(C)N(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C26H29N3O4S/c1-4-20(3)28(26(31)22-13-12-19(2)24(15-22)29(32)33)18-25(30)27(17-23-11-8-14-34-23)16-21-9-6-5-7-10-21/h5-15,20H,4,16-18H2,1-3H3
InChIKeyURMODVBIUIUDHW-UHFFFAOYSA-N
XLogP5.43
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.43
H-Bond Donors ≤ 50
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-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-chlorobenzamide
CID 93114134
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
CID 1059578
N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 4672481
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
CID 1057025
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-4-chloro-3-nitrobenzamide
CID 4689455
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-2-chloropropanamide
CID 42777569
N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
CID 4618211
N-benzyl-2-[butan-2-yl-(2-methoxyacetyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 42777567
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]pentanamide
CID 7288793
N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide
CID 42764421
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide
CID 4302814
N-butan-2-yl-4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
CID 5098639

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide (CID 4317241) is N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide is CCC(C)N(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide?
The InChIKey is URMODVBIUIUDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-4-20(3)28(26(31)22-13-12-19(2)24(15-22)29(32)33)18-25(30)27(17-23-11-8-14-34-23)16-21-9-6-5-7-10-21/h5-15,20H,4,16-18H2,1-3H3.
What are the key properties of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide?
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide has a molecular weight of 479.60 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 4317241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).