N-butyl-1-dodecyl-5-methylidenepyrrolidine-3-carboxamide

C22H42N2O — CID 122534308

IUPACN-butyl-1-dodecyl-5-methylidenepyrrolidine-3-carboxamide
SMILESC=C1CC(C(=O)NCCCC)CN1CCCCCCCCCCCC
InChIInChI=1S/C22H42N2O/c1-4-6-8-9-10-11-12-13-14-15-17-24-19-21(18-20(24)3)22(25)23-16-7-5-2/h21H,3-19H2,1-2H3,(H,23,25)
InChIKeyCKWJJRCTBYHABL-UHFFFAOYSA-N
MW350.59 g/mol
LogP5.66
Rot. Bonds15

About N-butyl-1-dodecyl-5-methylidenepyrrolidine-3-carboxamide

N-butyl-1-dodecyl-5-methylidenepyrrolidine-3-carboxamide (PubChem CID 122534308) has the molecular formula C22H42N2O and a molecular weight of 350.59 g/mol. Its IUPAC name is N-butyl-1-dodecyl-5-methylidenepyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-dodecyl-5-methylidenepyrrolidine-3-carboxamide
PubChem CID122534308
Molecular FormulaC22H42N2O
Molecular Weight350.59 g/mol
Exact Mass350.33
IUPAC NameN-butyl-1-dodecyl-5-methylidenepyrrolidine-3-carboxamide
SMILESC=C1CC(C(=O)NCCCC)CN1CCCCCCCCCCCC
InChIInChI=1S/C22H42N2O/c1-4-6-8-9-10-11-12-13-14-15-17-24-19-21(18-20(24)3)22(25)23-16-7-5-2/h21H,3-19H2,1-2H3,(H,23,25)
InChIKeyCKWJJRCTBYHABL-UHFFFAOYSA-N
XLogP5.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(Dimethylamino)ethenyl]pyrrolidin-2-one
CID 70443363
1-hexadecyl-N-hexyl-5-methylidenepyrrolidine-3-carboxamide
CID 90273569
1-hexyl-5-methylidene-N-pentylpyrrolidine-3-carboxamide
CID 122534217
1-heptyl-5-methylidene-N-pentylpyrrolidine-3-carboxamide
CID 122534287
4-[1-(Butylamino)ethenyl]-1-hexylpyrrolidin-2-one
CID 122534314
1-decyl-5-methylidene-N-pentylpyrrolidine-3-carboxamide
CID 122534315
3-(1-Aminoethenyl)-5-propylpyrrolidin-2-one
CID 139523886
2-(2-aminoprop-2-enyl)-1-pyrrolidin-1-ylhexan-1-one;N-ethenylpentan-1-amine
CID 142070801
2-(2-aminoprop-2-enyl)-1-pyrrolidin-1-ylhexan-1-one;N-(2-methylbutan-2-yl)formamide
CID 142070812
4-[1-(Ethylamino)ethenyl]-1-heptylpyrrolidin-2-one
CID 144293822
1-Hexyl-4-[1-(hexylamino)ethenyl]pyrrolidin-2-one;propane
CID 144293848
N-butyl-1-heptyl-5-methylidenepyrrolidine-3-carboxamide;propane
CID 144293865

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-dodecyl-5-methylidenepyrrolidine-3-carboxamide?
The IUPAC name of N-butyl-1-dodecyl-5-methylidenepyrrolidine-3-carboxamide (CID 122534308) is N-butyl-1-dodecyl-5-methylidenepyrrolidine-3-carboxamide.
What is the SMILES notation for N-butyl-1-dodecyl-5-methylidenepyrrolidine-3-carboxamide?
The canonical SMILES for N-butyl-1-dodecyl-5-methylidenepyrrolidine-3-carboxamide is C=C1CC(C(=O)NCCCC)CN1CCCCCCCCCCCC.
What is the InChIKey of N-butyl-1-dodecyl-5-methylidenepyrrolidine-3-carboxamide?
The InChIKey is CKWJJRCTBYHABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O/c1-4-6-8-9-10-11-12-13-14-15-17-24-19-21(18-20(24)3)22(25)23-16-7-5-2/h21H,3-19H2,1-2H3,(H,23,25).
What are the key properties of N-butyl-1-dodecyl-5-methylidenepyrrolidine-3-carboxamide?
N-butyl-1-dodecyl-5-methylidenepyrrolidine-3-carboxamide has a molecular weight of 350.59 g/mol, XLogP of 5.66, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-dodecyl-5-methylidenepyrrolidine-3-carboxamide is sourced from PubChem (CID 122534308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).