N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide

C23H42N2O7 — CID 176699952

IUPACN-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide
SMILESCC1CCCN1C(=O)C(NC(=O)CCOCCOCCOCCOCCC=O)C(C)(C)C
InChIInChI=1S/C23H42N2O7/c1-19-7-5-9-25(19)22(28)21(23(2,3)4)24-20(27)8-12-30-14-16-32-18-17-31-15-13-29-11-6-10-26/h10,19,21H,5-9,11-18H2,1-4H3,(H,24,27)
InChIKeyDDWKEXGGBYDRPW-UHFFFAOYSA-N
MW458.60 g/mol
LogP1.57
Rot. Bonds17

About N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide

N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 176699952) has the molecular formula C23H42N2O7 and a molecular weight of 458.60 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide
PubChem CID176699952
Molecular FormulaC23H42N2O7
Molecular Weight458.60 g/mol
Exact Mass458.30
IUPAC NameN-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide
SMILESCC1CCCN1C(=O)C(NC(=O)CCOCCOCCOCCOCCC=O)C(C)(C)C
InChIInChI=1S/C23H42N2O7/c1-19-7-5-9-25(19)22(28)21(23(2,3)4)24-20(27)8-12-30-14-16-32-18-17-31-15-13-29-11-6-10-26/h10,19,21H,5-9,11-18H2,1-4H3,(H,24,27)
InChIKeyDDWKEXGGBYDRPW-UHFFFAOYSA-N
XLogP1.57
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-8-oxooctanoate
CID 170412054
7-bromo-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]heptanamide
CID 166823528
N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]-4-[4-(4-formylphenyl)phenoxy]butanamide
CID 146398361
3,3-dimethyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 21057232
2-(ethylamino)-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 142517218
N-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]amino]-4-oxobutyl]-N-methyldec-9-ynamide
CID 167519604
N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-2-[3-[3-fluoro-2-(fluoromethyl)propyl]-3-azaspiro[5.5]undecan-9-yl]acetamide
CID 178018651
benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88871264
N-[3,3-dimethyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide
CID 143330081
cyclopropylmethyl 2-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]-3-ethylpentanoate
CID 143102317
N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-oxo-N-(2-phenylethyl)butanamide
CID 134423456
2-[4-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)piperazin-1-yl]-N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]acetamide
CID 145261858

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide?
The IUPAC name of N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide (CID 176699952) is N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide.
What is the SMILES notation for N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide?
The canonical SMILES for N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide is CC1CCCN1C(=O)C(NC(=O)CCOCCOCCOCCOCCC=O)C(C)(C)C.
What is the InChIKey of N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide?
The InChIKey is DDWKEXGGBYDRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O7/c1-19-7-5-9-25(19)22(28)21(23(2,3)4)24-20(27)8-12-30-14-16-32-18-17-31-15-13-29-11-6-10-26/h10,19,21H,5-9,11-18H2,1-4H3,(H,24,27).
What are the key properties of N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide?
N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 458.60 g/mol, XLogP of 1.57, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-3-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 176699952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).