1-[4-[tert-butyl(methyl)amino]butanoyl]-N-(5,5-dimethylhexyl)pyrrolidine-2-carboxamide

C22H43N3O2 — CID 155613131

IUPAC1-[4-[tert-butyl(methyl)amino]butanoyl]-N-(5,5-dimethylhexyl)pyrrolidine-2-carboxamide
SMILESCN(CCCC(=O)N1CCCC1C(=O)NCCCCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H43N3O2/c1-21(2,3)14-8-9-15-23-20(27)18-12-10-17-25(18)19(26)13-11-16-24(7)22(4,5)6/h18H,8-17H2,1-7H3,(H,23,27)
InChIKeyPXTYPDROFZUBFB-UHFFFAOYSA-N
MW381.61 g/mol
LogP3.82
Rot. Bonds9

About 1-[4-[tert-butyl(methyl)amino]butanoyl]-N-(5,5-dimethylhexyl)pyrrolidine-2-carboxamide

1-[4-[tert-butyl(methyl)amino]butanoyl]-N-(5,5-dimethylhexyl)pyrrolidine-2-carboxamide (PubChem CID 155613131) has the molecular formula C22H43N3O2 and a molecular weight of 381.61 g/mol. Its IUPAC name is 1-[4-[tert-butyl(methyl)amino]butanoyl]-N-(5,5-dimethylhexyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-[tert-butyl(methyl)amino]butanoyl]-N-(5,5-dimethylhexyl)pyrrolidine-2-carboxamide
PubChem CID155613131
Molecular FormulaC22H43N3O2
Molecular Weight381.61 g/mol
Exact Mass381.34
IUPAC Name1-[4-[tert-butyl(methyl)amino]butanoyl]-N-(5,5-dimethylhexyl)pyrrolidine-2-carboxamide
SMILESCN(CCCC(=O)N1CCCC1C(=O)NCCCCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H43N3O2/c1-21(2,3)14-8-9-15-23-20(27)18-12-10-17-25(18)19(26)13-11-16-24(7)22(4,5)6/h18H,8-17H2,1-7H3,(H,23,27)
InChIKeyPXTYPDROFZUBFB-UHFFFAOYSA-N
XLogP3.82
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.61
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[tert-butyl(methyl)amino]propanoyl]-N-(3,3-dimethylbutyl)pyrrolidine-2-carboxamide
CID 155613159
4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 177401616
tert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate
CID 69287176
N-(3-aminopropyl)-1-nonanoylpyrrolidine-2-carboxamide
CID 23503481
tert-butyl-[4-[[(2S)-1-[6-[hydroxy(methyl)phosphoryl]oxyhexanoyl]pyrrolidine-2-carbonyl]amino]butoxy]phosphinic acid
CID 171418627
(2R)-N-(5-aminopentyl)-1-hexanoylpiperidine-2-carboxamide
CID 69288781
N-(6-aminohexyl)-1-tridecanoylpiperidine-2-carboxamide
CID 23503497
tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate
CID 102225545
tert-butyl (2S)-2-[[6-(diethylamino)-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 132529318
1-(3,3-dimethylbutanoyl)-N-[2-(ethylamino)ethyl]pyrrolidine-2-carboxamide
CID 119506295
(2S)-N-(3-aminopropyl)-1-undecanoylpiperidine-2-carboxamide
CID 69288111
1-(3,3-dimethylbutanoyl)-N-(2-pyrrolidin-3-ylethyl)pyrrolidine-2-carboxamide
CID 119535072

Frequently Asked Questions

What is the IUPAC name of 1-[4-[tert-butyl(methyl)amino]butanoyl]-N-(5,5-dimethylhexyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[4-[tert-butyl(methyl)amino]butanoyl]-N-(5,5-dimethylhexyl)pyrrolidine-2-carboxamide (CID 155613131) is 1-[4-[tert-butyl(methyl)amino]butanoyl]-N-(5,5-dimethylhexyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[4-[tert-butyl(methyl)amino]butanoyl]-N-(5,5-dimethylhexyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[4-[tert-butyl(methyl)amino]butanoyl]-N-(5,5-dimethylhexyl)pyrrolidine-2-carboxamide is CN(CCCC(=O)N1CCCC1C(=O)NCCCCC(C)(C)C)C(C)(C)C.
What is the InChIKey of 1-[4-[tert-butyl(methyl)amino]butanoyl]-N-(5,5-dimethylhexyl)pyrrolidine-2-carboxamide?
The InChIKey is PXTYPDROFZUBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3O2/c1-21(2,3)14-8-9-15-23-20(27)18-12-10-17-25(18)19(26)13-11-16-24(7)22(4,5)6/h18H,8-17H2,1-7H3,(H,23,27).
What are the key properties of 1-[4-[tert-butyl(methyl)amino]butanoyl]-N-(5,5-dimethylhexyl)pyrrolidine-2-carboxamide?
1-[4-[tert-butyl(methyl)amino]butanoyl]-N-(5,5-dimethylhexyl)pyrrolidine-2-carboxamide has a molecular weight of 381.61 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[tert-butyl(methyl)amino]butanoyl]-N-(5,5-dimethylhexyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 155613131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).