N-(4-aminooctadecyl)butanamide;1-octadecylpyrrolidine-2-carboxamide

C45H92N4O2 — CID 174786243

IUPACN-(4-aminooctadecyl)butanamide;1-octadecylpyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCCCC(N)CCCNC(=O)CCC.CCCCCCCCCCCCCCCCCCN1CCCC1C(N)=O
InChIInChI=1S/C23H46N2O.C22H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21-18-19-22(25)23(24)26;1-3-5-6-7-8-9-10-11-12-13-14-15-18-21(23)19-16-20-24-22(25)17-4-2/h22H,2-21H2,1H3,(H2,24,26);21H,3-20,23H2,1-2H3,(H,24,25)
InChIKeyURCBEWUBNPHRPT-UHFFFAOYSA-N
MW721.26 g/mol
LogP12.30
Rot. Bonds37

About N-(4-aminooctadecyl)butanamide;1-octadecylpyrrolidine-2-carboxamide

N-(4-aminooctadecyl)butanamide;1-octadecylpyrrolidine-2-carboxamide (PubChem CID 174786243) has the molecular formula C45H92N4O2 and a molecular weight of 721.26 g/mol. Its IUPAC name is N-(4-aminooctadecyl)butanamide;1-octadecylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminooctadecyl)butanamide;1-octadecylpyrrolidine-2-carboxamide
PubChem CID174786243
Molecular FormulaC45H92N4O2
Molecular Weight721.26 g/mol
Exact Mass720.72
IUPAC NameN-(4-aminooctadecyl)butanamide;1-octadecylpyrrolidine-2-carboxamide
SMILESCCCCCCCCCCCCCCC(N)CCCNC(=O)CCC.CCCCCCCCCCCCCCCCCCN1CCCC1C(N)=O
InChIInChI=1S/C23H46N2O.C22H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21-18-19-22(25)23(24)26;1-3-5-6-7-8-9-10-11-12-13-14-15-18-21(23)19-16-20-24-22(25)17-4-2/h22H,2-21H2,1H3,(H2,24,26);21H,3-20,23H2,1-2H3,(H,24,25)
InChIKeyURCBEWUBNPHRPT-UHFFFAOYSA-N
XLogP12.30
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.26
LogP ≤ 512.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminooctadecyl)butanamide;1-octadecylpyrrolidine-2-carboxamide?
The IUPAC name of N-(4-aminooctadecyl)butanamide;1-octadecylpyrrolidine-2-carboxamide (CID 174786243) is N-(4-aminooctadecyl)butanamide;1-octadecylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-aminooctadecyl)butanamide;1-octadecylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-aminooctadecyl)butanamide;1-octadecylpyrrolidine-2-carboxamide is CCCCCCCCCCCCCCC(N)CCCNC(=O)CCC.CCCCCCCCCCCCCCCCCCN1CCCC1C(N)=O.
What is the InChIKey of N-(4-aminooctadecyl)butanamide;1-octadecylpyrrolidine-2-carboxamide?
The InChIKey is URCBEWUBNPHRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2O.C22H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21-18-19-22(25)23(24)26;1-3-5-6-7-8-9-10-11-12-13-14-15-18-21(23)19-16-20-24-22(25)17-4-2/h22H,2-21H2,1H3,(H2,24,26);21H,3-20,23H2,1-2H3,(H,24,25).
What are the key properties of N-(4-aminooctadecyl)butanamide;1-octadecylpyrrolidine-2-carboxamide?
N-(4-aminooctadecyl)butanamide;1-octadecylpyrrolidine-2-carboxamide has a molecular weight of 721.26 g/mol, XLogP of 12.30, 37 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminooctadecyl)butanamide;1-octadecylpyrrolidine-2-carboxamide is sourced from PubChem (CID 174786243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).