2-(2-acetamidoethylamino)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylpropanamide

C19H28F2N4O3 — CID 86815408

IUPAC2-(2-acetamidoethylamino)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylpropanamide
SMILESCC(=O)NCCNC(C)(C)C(=O)NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C19H28F2N4O3/c1-13(26)22-9-10-23-19(2,3)17(27)24-14-8-11-25(12-14)15-6-4-5-7-16(15)28-18(20)21/h4-7,14,18,23H,8-12H2,1-3H3,(H,22,26)(H,24,27)
InChIKeyXYZROMMEPLSIDE-UHFFFAOYSA-N
MW398.45 g/mol
LogP1.49
Rot. Bonds9

About 2-(2-acetamidoethylamino)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylpropanamide

2-(2-acetamidoethylamino)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylpropanamide (PubChem CID 86815408) has the molecular formula C19H28F2N4O3 and a molecular weight of 398.45 g/mol. Its IUPAC name is 2-(2-acetamidoethylamino)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(2-acetamidoethylamino)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylpropanamide
PubChem CID86815408
Molecular FormulaC19H28F2N4O3
Molecular Weight398.45 g/mol
Exact Mass398.21
IUPAC Name2-(2-acetamidoethylamino)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylpropanamide
SMILESCC(=O)NCCNC(C)(C)C(=O)NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C19H28F2N4O3/c1-13(26)22-9-10-23-19(2,3)17(27)24-14-8-11-25(12-14)15-6-4-5-7-16(15)28-18(20)21/h4-7,14,18,23H,8-12H2,1-3H3,(H,22,26)(H,24,27)
InChIKeyXYZROMMEPLSIDE-UHFFFAOYSA-N
XLogP1.49
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111922035
N-[2-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111921921
N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-(2-methoxyethylamino)acetamide
CID 119882938
2,2,2-trifluoro-N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 136514261
N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 91646113
N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]furan-2-carboxamide
CID 56791669
N-[(3S)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]furan-2-carboxamide
CID 95629122
3-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111922086
3-[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122002641
1-cyclopropyl-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-ethylguanidine
CID 111921537
N-[(3R)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 124565166
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111921491

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidoethylamino)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylpropanamide?
The IUPAC name of 2-(2-acetamidoethylamino)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylpropanamide (CID 86815408) is 2-(2-acetamidoethylamino)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylpropanamide.
What is the SMILES notation for 2-(2-acetamidoethylamino)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylpropanamide?
The canonical SMILES for 2-(2-acetamidoethylamino)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylpropanamide is CC(=O)NCCNC(C)(C)C(=O)NC1CCN(c2ccccc2OC(F)F)C1.
What is the InChIKey of 2-(2-acetamidoethylamino)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylpropanamide?
The InChIKey is XYZROMMEPLSIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N4O3/c1-13(26)22-9-10-23-19(2,3)17(27)24-14-8-11-25(12-14)15-6-4-5-7-16(15)28-18(20)21/h4-7,14,18,23H,8-12H2,1-3H3,(H,22,26)(H,24,27).
What are the key properties of 2-(2-acetamidoethylamino)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylpropanamide?
2-(2-acetamidoethylamino)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylpropanamide has a molecular weight of 398.45 g/mol, XLogP of 1.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamidoethylamino)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylpropanamide is sourced from PubChem (CID 86815408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).