N-[2,3-di(tetradecoxy)propyl]-1-prop-1-en-2-ylpyrrolidine-2-carboxamide

C39H76N2O3 — CID 142283948

IUPACN-[2,3-di(tetradecoxy)propyl]-1-prop-1-en-2-ylpyrrolidine-2-carboxamide
SMILESC=C(C)N1CCCC1C(=O)NCC(COCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC
InChIInChI=1S/C39H76N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-43-35-37(34-40-39(42)38-30-29-31-41(38)36(3)4)44-33-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-38H,3,5-35H2,1-2,4H3,(H,40,42)
InChIKeyHWFSGXNUDZUEQQ-UHFFFAOYSA-N
MW621.05 g/mol
LogP10.90
Rot. Bonds33

About N-[2,3-di(tetradecoxy)propyl]-1-prop-1-en-2-ylpyrrolidine-2-carboxamide

N-[2,3-di(tetradecoxy)propyl]-1-prop-1-en-2-ylpyrrolidine-2-carboxamide (PubChem CID 142283948) has the molecular formula C39H76N2O3 and a molecular weight of 621.05 g/mol. Its IUPAC name is N-[2,3-di(tetradecoxy)propyl]-1-prop-1-en-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2,3-di(tetradecoxy)propyl]-1-prop-1-en-2-ylpyrrolidine-2-carboxamide
PubChem CID142283948
Molecular FormulaC39H76N2O3
Molecular Weight621.05 g/mol
Exact Mass620.59
IUPAC NameN-[2,3-di(tetradecoxy)propyl]-1-prop-1-en-2-ylpyrrolidine-2-carboxamide
SMILESC=C(C)N1CCCC1C(=O)NCC(COCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC
InChIInChI=1S/C39H76N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-43-35-37(34-40-39(42)38-30-29-31-41(38)36(3)4)44-33-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-38H,3,5-35H2,1-2,4H3,(H,40,42)
InChIKeyHWFSGXNUDZUEQQ-UHFFFAOYSA-N
XLogP10.90
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.05
LogP ≤ 510.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[(2S)-2,3-di(tetradecoxy)propyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrochloride
CID 134231692
2-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 67813916
N-[(2R)-2,3-di(tetradecoxy)propyl]-2-oxohexadecanamide
CID 10700160
2,3-didodecoxy-N-methylpropan-1-amine
CID 170032981
4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 177401616
N-(4-propan-2-yloxybutyl)-1-(2-propan-2-yloxyhexanoyl)pyrrolidine-2-carboxamide
CID 76662636
2-[2-(dodecylcarbamoyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 67813627
N-[6-oxo-5-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]heptyl]-1-tetradecanoylpyrrolidine-2-carboxamide
CID 152904698
hexyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 66695142
undecyl 1-acetylpyrrolidine-2-carboxylate
CID 85101195
1-acetyl-N-[2-(2-methylprop-2-enoxy)ethyl]pyrrolidine-2-carboxamide
CID 71849160
[[1-(nonylcarbamoyl)pyrrolidine-2-carbonyl]amino]methylboronic acid
CID 143689897

Frequently Asked Questions

What is the IUPAC name of N-[2,3-di(tetradecoxy)propyl]-1-prop-1-en-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of N-[2,3-di(tetradecoxy)propyl]-1-prop-1-en-2-ylpyrrolidine-2-carboxamide (CID 142283948) is N-[2,3-di(tetradecoxy)propyl]-1-prop-1-en-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2,3-di(tetradecoxy)propyl]-1-prop-1-en-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[2,3-di(tetradecoxy)propyl]-1-prop-1-en-2-ylpyrrolidine-2-carboxamide is C=C(C)N1CCCC1C(=O)NCC(COCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC.
What is the InChIKey of N-[2,3-di(tetradecoxy)propyl]-1-prop-1-en-2-ylpyrrolidine-2-carboxamide?
The InChIKey is HWFSGXNUDZUEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-43-35-37(34-40-39(42)38-30-29-31-41(38)36(3)4)44-33-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-38H,3,5-35H2,1-2,4H3,(H,40,42).
What are the key properties of N-[2,3-di(tetradecoxy)propyl]-1-prop-1-en-2-ylpyrrolidine-2-carboxamide?
N-[2,3-di(tetradecoxy)propyl]-1-prop-1-en-2-ylpyrrolidine-2-carboxamide has a molecular weight of 621.05 g/mol, XLogP of 10.90, 33 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-di(tetradecoxy)propyl]-1-prop-1-en-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 142283948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).