N-hexadecyl-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide

C29H49N3O2 — CID 54835268

IUPACN-hexadecyl-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
SMILESCCCCCCCCCCCCCCCCNC(=O)CNc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C29H49N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-30-28(33)25-31-27-20-18-26(19-21-27)29(34)32-23-16-17-24-32/h18-21,31H,2-17,22-25H2,1H3,(H,30,33)
InChIKeyHEJIQDQEXUMTJQ-UHFFFAOYSA-N
MW471.73 g/mol
LogP6.93
Rot. Bonds19

About N-hexadecyl-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide

N-hexadecyl-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide (PubChem CID 54835268) has the molecular formula C29H49N3O2 and a molecular weight of 471.73 g/mol. Its IUPAC name is N-hexadecyl-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide.

Molecular Properties

Compound NameN-hexadecyl-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
PubChem CID54835268
Molecular FormulaC29H49N3O2
Molecular Weight471.73 g/mol
Exact Mass471.38
IUPAC NameN-hexadecyl-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
SMILESCCCCCCCCCCCCCCCCNC(=O)CNc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C29H49N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-30-28(33)25-31-27-20-18-26(19-21-27)29(34)32-23-16-17-24-32/h18-21,31H,2-17,22-25H2,1H3,(H,30,33)
InChIKeyHEJIQDQEXUMTJQ-UHFFFAOYSA-N
XLogP6.93
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.73
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(azepane-1-carbonyl)anilino]-N-hexadecylacetamide
CID 54841517
N-butyl-4-[[2-[4-(piperidine-1-carbonyl)anilino]acetyl]amino]benzamide
CID 54841477
2-(heptylamino)-N-[4-(piperidine-1-carbonyl)phenyl]acetamide
CID 54814730
2-[4-(azepane-1-carbonyl)anilino]-N-(2-methoxyethyl)acetamide
CID 54835172
N-(2-methoxyethyl)-2-[4-(piperidine-1-carbonyl)anilino]acetamide
CID 54841382
N-(4-hexoxyphenyl)-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54833896
N-ethyl-4-[[2-(heptylamino)-2-oxoethyl]amino]benzamide
CID 54839527
4-[[2-(hexadecylamino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide
CID 54840779
N-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide
CID 54836878
N-butyl-4-[[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54832046
2-(4-acetamidoanilino)-N-heptylacetamide
CID 54808088
N-(3-methoxypropyl)-4-[[2-[4-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]benzamide
CID 54834129

Frequently Asked Questions

What is the IUPAC name of N-hexadecyl-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide?
The IUPAC name of N-hexadecyl-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide (CID 54835268) is N-hexadecyl-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide.
What is the SMILES notation for N-hexadecyl-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide?
The canonical SMILES for N-hexadecyl-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide is CCCCCCCCCCCCCCCCNC(=O)CNc1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of N-hexadecyl-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide?
The InChIKey is HEJIQDQEXUMTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-30-28(33)25-31-27-20-18-26(19-21-27)29(34)32-23-16-17-24-32/h18-21,31H,2-17,22-25H2,1H3,(H,30,33).
What are the key properties of N-hexadecyl-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide?
N-hexadecyl-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide has a molecular weight of 471.73 g/mol, XLogP of 6.93, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexadecyl-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide is sourced from PubChem (CID 54835268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).