3-(N-acetyl-4-tert-butylanilino)-N-(oxolan-2-ylmethyl)propanamide

C20H30N2O3 — CID 113126514

IUPAC3-(N-acetyl-4-tert-butylanilino)-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(=O)N(CCC(=O)NCC1CCCO1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H30N2O3/c1-15(23)22(17-9-7-16(8-10-17)20(2,3)4)12-11-19(24)21-14-18-6-5-13-25-18/h7-10,18H,5-6,11-14H2,1-4H3,(H,21,24)
InChIKeyLUMLTMWFARLJTK-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.02
Rot. Bonds6

About 3-(N-acetyl-4-tert-butylanilino)-N-(oxolan-2-ylmethyl)propanamide

3-(N-acetyl-4-tert-butylanilino)-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 113126514) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-(N-acetyl-4-tert-butylanilino)-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(N-acetyl-4-tert-butylanilino)-N-(oxolan-2-ylmethyl)propanamide
PubChem CID113126514
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name3-(N-acetyl-4-tert-butylanilino)-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(=O)N(CCC(=O)NCC1CCCO1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H30N2O3/c1-15(23)22(17-9-7-16(8-10-17)20(2,3)4)12-11-19(24)21-14-18-6-5-13-25-18/h7-10,18H,5-6,11-14H2,1-4H3,(H,21,24)
InChIKeyLUMLTMWFARLJTK-UHFFFAOYSA-N
XLogP3.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113127358
3-(N-acetyl-3,4-dimethoxyanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113130194
3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 113128368
2-(N,4-diacetylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113175560
2-(N-acetyl-4-chloroanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113171488
2-(N-acetyl-4-ethylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113169221
N-[2-(N-acetyl-4-tert-butylanilino)ethyl]oxolane-2-carboxamide
CID 113059087
3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide
CID 113145283
3-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide
CID 113133699
3-[acetyl-[(4-methylphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide
CID 113118732
2-(N-acetyl-4-ethoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 113173863
3-(N-acetyl-4-tert-butylanilino)-N-(2-methylpropyl)propanamide
CID 113126503

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-4-tert-butylanilino)-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-(N-acetyl-4-tert-butylanilino)-N-(oxolan-2-ylmethyl)propanamide (CID 113126514) is 3-(N-acetyl-4-tert-butylanilino)-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(N-acetyl-4-tert-butylanilino)-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-(N-acetyl-4-tert-butylanilino)-N-(oxolan-2-ylmethyl)propanamide is CC(=O)N(CCC(=O)NCC1CCCO1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(N-acetyl-4-tert-butylanilino)-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is LUMLTMWFARLJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-15(23)22(17-9-7-16(8-10-17)20(2,3)4)12-11-19(24)21-14-18-6-5-13-25-18/h7-10,18H,5-6,11-14H2,1-4H3,(H,21,24).
What are the key properties of 3-(N-acetyl-4-tert-butylanilino)-N-(oxolan-2-ylmethyl)propanamide?
3-(N-acetyl-4-tert-butylanilino)-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 346.47 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-4-tert-butylanilino)-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 113126514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).