N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(3-methoxypropyl)benzamide

C29H36N2O3S — CID 4988651

IUPACN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H36N2O3S/c1-29(2,3)25-15-13-24(14-16-25)28(33)30(17-9-18-34-4)22-27(32)31(21-26-12-8-19-35-26)20-23-10-6-5-7-11-23/h5-8,10-16,19H,9,17-18,20-22H2,1-4H3
InChIKeyHTWHTWQJYDMGBH-UHFFFAOYSA-N
MW492.69 g/mol
LogP5.75
Rot. Bonds11

About N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(3-methoxypropyl)benzamide

N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(3-methoxypropyl)benzamide (PubChem CID 4988651) has the molecular formula C29H36N2O3S and a molecular weight of 492.69 g/mol. Its IUPAC name is N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound NameN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(3-methoxypropyl)benzamide
PubChem CID4988651
Molecular FormulaC29H36N2O3S
Molecular Weight492.69 g/mol
Exact Mass492.24
IUPAC NameN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(3-methoxypropyl)benzamide
SMILESCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H36N2O3S/c1-29(2,3)25-15-13-24(14-16-25)28(33)30(17-9-18-34-4)22-27(32)31(21-26-12-8-19-35-26)20-23-10-6-5-7-11-23/h5-8,10-16,19H,9,17-18,20-22H2,1-4H3
InChIKeyHTWHTWQJYDMGBH-UHFFFAOYSA-N
XLogP5.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methoxy-N-(3-methoxypropyl)benzamide
CID 42777574
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-ethylbenzamide
CID 4552625
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-hexyl-N-(2-methoxyethyl)benzamide
CID 5021949
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide
CID 3979411
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide
CID 4315709
N-benzyl-2-[butylcarbamoyl(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4016147
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methoxyethyl)benzamide
CID 5025921
ethyl 4-[[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(3-methoxypropyl)amino]-4-oxobutanoate
CID 3940148
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 3459642
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-phenylpropanamide
CID 4517686
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-butyl-N-propylbenzamide
CID 3986046
2-[acetyl(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 42665019

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(3-methoxypropyl)benzamide?
The IUPAC name of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(3-methoxypropyl)benzamide (CID 4988651) is N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(3-methoxypropyl)benzamide?
The canonical SMILES for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(3-methoxypropyl)benzamide is COCCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(3-methoxypropyl)benzamide?
The InChIKey is HTWHTWQJYDMGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3S/c1-29(2,3)25-15-13-24(14-16-25)28(33)30(17-9-18-34-4)22-27(32)31(21-26-12-8-19-35-26)20-23-10-6-5-7-11-23/h5-8,10-16,19H,9,17-18,20-22H2,1-4H3.
What are the key properties of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(3-methoxypropyl)benzamide?
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(3-methoxypropyl)benzamide has a molecular weight of 492.69 g/mol, XLogP of 5.75, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 4988651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).