3-(N-acetyl-2-tert-butylanilino)-N-cycloheptylpropanamide

C22H34N2O2 — CID 113126424

IUPAC3-(N-acetyl-2-tert-butylanilino)-N-cycloheptylpropanamide
SMILESCC(=O)N(CCC(=O)NC1CCCCCC1)c1ccccc1C(C)(C)C
InChIInChI=1S/C22H34N2O2/c1-17(25)24(20-14-10-9-13-19(20)22(2,3)4)16-15-21(26)23-18-11-7-5-6-8-12-18/h9-10,13-14,18H,5-8,11-12,15-16H2,1-4H3,(H,23,26)
InChIKeyJXTBLZGCYIFNMP-UHFFFAOYSA-N
MW358.53 g/mol
LogP4.57
Rot. Bonds5

About 3-(N-acetyl-2-tert-butylanilino)-N-cycloheptylpropanamide

3-(N-acetyl-2-tert-butylanilino)-N-cycloheptylpropanamide (PubChem CID 113126424) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 3-(N-acetyl-2-tert-butylanilino)-N-cycloheptylpropanamide.

Molecular Properties

Compound Name3-(N-acetyl-2-tert-butylanilino)-N-cycloheptylpropanamide
PubChem CID113126424
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Name3-(N-acetyl-2-tert-butylanilino)-N-cycloheptylpropanamide
SMILESCC(=O)N(CCC(=O)NC1CCCCCC1)c1ccccc1C(C)(C)C
InChIInChI=1S/C22H34N2O2/c1-17(25)24(20-14-10-9-13-19(20)22(2,3)4)16-15-21(26)23-18-11-7-5-6-8-12-18/h9-10,13-14,18H,5-8,11-12,15-16H2,1-4H3,(H,23,26)
InChIKeyJXTBLZGCYIFNMP-UHFFFAOYSA-N
XLogP4.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[N-acetyl-2-(trifluoromethyl)anilino]-N-cycloheptylpropanamide
CID 113130347
2-(N-acetyl-2-tert-butylanilino)-N-cycloheptylacetamide
CID 113170454
2-(N-acetyl-2-tert-butylanilino)-N-cyclopentylacetamide
CID 113170397
3-(N-acetylanilino)-N-cyclohexylpropanamide
CID 113123341
3-(N-acetyl-2-ethylanilino)-N-cyclopropylpropanamide
CID 113125154
3-(N-acetyl-2-morpholin-4-ylanilino)-N-cyclohexylpropanamide
CID 113132158
3-(N-acetyl-2-tert-butylanilino)-N-(4-tert-butylphenyl)propanamide
CID 113126454
3-(N-acetyl-2,5-dimethylanilino)-N-cyclopentylpropanamide
CID 113124295
3-(N-acetyl-2-tert-butylanilino)-N-(4-fluorophenyl)propanamide
CID 113126456
3-(N-acetyl-2-tert-butylanilino)-N-(4-chlorophenyl)propanamide
CID 113126459
3-(N-acetyl-2,4-difluoroanilino)-N-cyclopentylpropanamide
CID 113133398
3-(N-acetyl-2-tert-butylanilino)-N-(2,3-dimethylphenyl)propanamide
CID 113126445

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-2-tert-butylanilino)-N-cycloheptylpropanamide?
The IUPAC name of 3-(N-acetyl-2-tert-butylanilino)-N-cycloheptylpropanamide (CID 113126424) is 3-(N-acetyl-2-tert-butylanilino)-N-cycloheptylpropanamide.
What is the SMILES notation for 3-(N-acetyl-2-tert-butylanilino)-N-cycloheptylpropanamide?
The canonical SMILES for 3-(N-acetyl-2-tert-butylanilino)-N-cycloheptylpropanamide is CC(=O)N(CCC(=O)NC1CCCCCC1)c1ccccc1C(C)(C)C.
What is the InChIKey of 3-(N-acetyl-2-tert-butylanilino)-N-cycloheptylpropanamide?
The InChIKey is JXTBLZGCYIFNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2/c1-17(25)24(20-14-10-9-13-19(20)22(2,3)4)16-15-21(26)23-18-11-7-5-6-8-12-18/h9-10,13-14,18H,5-8,11-12,15-16H2,1-4H3,(H,23,26).
What are the key properties of 3-(N-acetyl-2-tert-butylanilino)-N-cycloheptylpropanamide?
3-(N-acetyl-2-tert-butylanilino)-N-cycloheptylpropanamide has a molecular weight of 358.53 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-2-tert-butylanilino)-N-cycloheptylpropanamide is sourced from PubChem (CID 113126424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).