N-[3-(13,13-dimethylpentadecylamino)propyl]-5-methylidenepyrrolidine-2-carboxamide

C26H51N3O — CID 138459913

IUPACN-[3-(13,13-dimethylpentadecylamino)propyl]-5-methylidenepyrrolidine-2-carboxamide
SMILESC=C1CCC(C(=O)NCCCNCCCCCCCCCCCCC(C)(C)CC)N1
InChIInChI=1S/C26H51N3O/c1-5-26(3,4)19-14-12-10-8-6-7-9-11-13-15-20-27-21-16-22-28-25(30)24-18-17-23(2)29-24/h24,27,29H,2,5-22H2,1,3-4H3,(H,28,30)
InChIKeyFDRJTDJTBQDYAO-UHFFFAOYSA-N
MW421.71 g/mol
LogP6.08
Rot. Bonds19

About N-[3-(13,13-dimethylpentadecylamino)propyl]-5-methylidenepyrrolidine-2-carboxamide

N-[3-(13,13-dimethylpentadecylamino)propyl]-5-methylidenepyrrolidine-2-carboxamide (PubChem CID 138459913) has the molecular formula C26H51N3O and a molecular weight of 421.71 g/mol. Its IUPAC name is N-[3-(13,13-dimethylpentadecylamino)propyl]-5-methylidenepyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(13,13-dimethylpentadecylamino)propyl]-5-methylidenepyrrolidine-2-carboxamide
PubChem CID138459913
Molecular FormulaC26H51N3O
Molecular Weight421.71 g/mol
Exact Mass421.40
IUPAC NameN-[3-(13,13-dimethylpentadecylamino)propyl]-5-methylidenepyrrolidine-2-carboxamide
SMILESC=C1CCC(C(=O)NCCCNCCCCCCCCCCCCC(C)(C)CC)N1
InChIInChI=1S/C26H51N3O/c1-5-26(3,4)19-14-12-10-8-6-7-9-11-13-15-20-27-21-16-22-28-25(30)24-18-17-23(2)29-24/h24,27,29H,2,5-22H2,1,3-4H3,(H,28,30)
InChIKeyFDRJTDJTBQDYAO-UHFFFAOYSA-N
XLogP6.08
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.71
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 28102049
2-[[2-[(3-Amino-9,9-dimethyl-6-oxodec-1-en-2-yl)amino]acetyl]amino]acetamide
CID 89369313
(2S)-N-(2-amino-2-oxoethyl)-2-[4-[5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]butanoylamino]butanamide
CID 126589478
N-[7-[2-(2,4-dimethylhexan-3-yl)pyrrolidin-1-yl]-3-methyloct-7-en-4-yl]-2-(ethenylamino)-N,3-dimethylbutanamide
CID 132172402
acetylene;(2S)-1-(4,4-dimethylpent-1-en-2-yl)-N-[(4S)-4-methyl-5-methylidenehept-6-en-3-yl]pyrrolidine-2-carboxamide;ethane;methanamine
CID 142882526
N-(3-amino-2-methylidenebut-3-enyl)-1-(3-aminoprop-1-en-2-yl)-4-methylpyrrolidine-2-carboxamide;heptane
CID 143025426
N-(2-amino-3-methylidenehept-1-en-4-yl)-1-[3-cyclohexyl-3-(3-methylpentanoylamino)prop-1-en-2-yl]pyrrolidine-2-carboxamide
CID 143360935
(2R)-1-methyl-N-[1-[(2S,5R)-1,2,3,4,5-pentamethylcyclopentyl]ethenyl]pyrrolidine-2-carboxamide
CID 154981427
2-[4-[5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]butylamino]-N-propylacetamide
CID 166726660
N-[(2S)-4-methyl-1-oxo-1-[[(2R)-1-(2-oxo-3-prop-2-enylpyrrolidin-3-yl)butan-2-yl]amino]pentan-2-yl]-2-pent-4-enylnonanamide
CID 169834336
N-(2-hexyldecyl)-4-[2-hexyldecyl(octyl)amino]-N-octyl-2-(3-pyrrolidin-1-ylpropylamino)pent-4-enamide
CID 171073922
(2S)-2-(4,4-dimethylpent-1-en-2-ylamino)-3,3-dimethyl-1-[(2S)-2-prop-1-en-2-ylpyrrolidin-1-yl]butan-1-one
CID 142882505

Frequently Asked Questions

What is the IUPAC name of N-[3-(13,13-dimethylpentadecylamino)propyl]-5-methylidenepyrrolidine-2-carboxamide?
The IUPAC name of N-[3-(13,13-dimethylpentadecylamino)propyl]-5-methylidenepyrrolidine-2-carboxamide (CID 138459913) is N-[3-(13,13-dimethylpentadecylamino)propyl]-5-methylidenepyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-(13,13-dimethylpentadecylamino)propyl]-5-methylidenepyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-(13,13-dimethylpentadecylamino)propyl]-5-methylidenepyrrolidine-2-carboxamide is C=C1CCC(C(=O)NCCCNCCCCCCCCCCCCC(C)(C)CC)N1.
What is the InChIKey of N-[3-(13,13-dimethylpentadecylamino)propyl]-5-methylidenepyrrolidine-2-carboxamide?
The InChIKey is FDRJTDJTBQDYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51N3O/c1-5-26(3,4)19-14-12-10-8-6-7-9-11-13-15-20-27-21-16-22-28-25(30)24-18-17-23(2)29-24/h24,27,29H,2,5-22H2,1,3-4H3,(H,28,30).
What are the key properties of N-[3-(13,13-dimethylpentadecylamino)propyl]-5-methylidenepyrrolidine-2-carboxamide?
N-[3-(13,13-dimethylpentadecylamino)propyl]-5-methylidenepyrrolidine-2-carboxamide has a molecular weight of 421.71 g/mol, XLogP of 6.08, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(13,13-dimethylpentadecylamino)propyl]-5-methylidenepyrrolidine-2-carboxamide is sourced from PubChem (CID 138459913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).