2-[4-[acetyl(methyl)amino]anilino]-N-hexadecylacetamide

C27H47N3O2 — CID 54811304

IUPAC2-[4-[acetyl(methyl)amino]anilino]-N-hexadecylacetamide
SMILESCCCCCCCCCCCCCCCCNC(=O)CNc1ccc(N(C)C(C)=O)cc1
InChIInChI=1S/C27H47N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-27(32)23-29-25-18-20-26(21-19-25)30(3)24(2)31/h18-21,29H,4-17,22-23H2,1-3H3,(H,28,32)
InChIKeyPDDDTULUHPPPBU-UHFFFAOYSA-N
MW445.69 g/mol
LogP6.68
Rot. Bonds19

About 2-[4-[acetyl(methyl)amino]anilino]-N-hexadecylacetamide

2-[4-[acetyl(methyl)amino]anilino]-N-hexadecylacetamide (PubChem CID 54811304) has the molecular formula C27H47N3O2 and a molecular weight of 445.69 g/mol. Its IUPAC name is 2-[4-[acetyl(methyl)amino]anilino]-N-hexadecylacetamide.

Molecular Properties

Compound Name2-[4-[acetyl(methyl)amino]anilino]-N-hexadecylacetamide
PubChem CID54811304
Molecular FormulaC27H47N3O2
Molecular Weight445.69 g/mol
Exact Mass445.37
IUPAC Name2-[4-[acetyl(methyl)amino]anilino]-N-hexadecylacetamide
SMILESCCCCCCCCCCCCCCCCNC(=O)CNc1ccc(N(C)C(C)=O)cc1
InChIInChI=1S/C27H47N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-27(32)23-29-25-18-20-26(21-19-25)30(3)24(2)31/h18-21,29H,4-17,22-23H2,1-3H3,(H,28,32)
InChIKeyPDDDTULUHPPPBU-UHFFFAOYSA-N
XLogP6.68
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.69
LogP ≤ 56.68
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-(4-acetamidoanilino)-N-heptylacetamide
CID 54808088
4-[[2-[4-[acetyl(methyl)amino]anilino]acetyl]amino]-N-butylbenzamide
CID 54811232
N-[4-[[2-(heptylamino)-2-oxoethyl]amino]phenyl]propanamide
CID 54835584
N-ethyl-4-[[2-(heptylamino)-2-oxoethyl]amino]benzamide
CID 54839527
2-[4-[acetyl(methyl)amino]anilino]-N-tert-butylacetamide
CID 54811252
3-[4-(dimethylamino)anilino]-N-pentylpropanamide
CID 109032181
2-[4-[acetyl(methyl)amino]anilino]-N-butan-2-ylacetamide
CID 54811338
2-[4-(dimethylamino)anilino]-N-[3-(dimethylamino)propyl]acetamide
CID 108995317
2-(4-bromoanilino)-N-butylacetamide
CID 39385109
4-[[2-(hexadecylamino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide
CID 54840779
N-hexadecyl-2-[4-(2-methoxyethoxy)anilino]acetamide
CID 54822487
4-[[2-[4-[acetyl(methyl)amino]anilino]-2-oxoethyl]amino]-N,N-diethylbenzamide
CID 54834231

Frequently Asked Questions

What is the IUPAC name of 2-[4-[acetyl(methyl)amino]anilino]-N-hexadecylacetamide?
The IUPAC name of 2-[4-[acetyl(methyl)amino]anilino]-N-hexadecylacetamide (CID 54811304) is 2-[4-[acetyl(methyl)amino]anilino]-N-hexadecylacetamide.
What is the SMILES notation for 2-[4-[acetyl(methyl)amino]anilino]-N-hexadecylacetamide?
The canonical SMILES for 2-[4-[acetyl(methyl)amino]anilino]-N-hexadecylacetamide is CCCCCCCCCCCCCCCCNC(=O)CNc1ccc(N(C)C(C)=O)cc1.
What is the InChIKey of 2-[4-[acetyl(methyl)amino]anilino]-N-hexadecylacetamide?
The InChIKey is PDDDTULUHPPPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-27(32)23-29-25-18-20-26(21-19-25)30(3)24(2)31/h18-21,29H,4-17,22-23H2,1-3H3,(H,28,32).
What are the key properties of 2-[4-[acetyl(methyl)amino]anilino]-N-hexadecylacetamide?
2-[4-[acetyl(methyl)amino]anilino]-N-hexadecylacetamide has a molecular weight of 445.69 g/mol, XLogP of 6.68, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[acetyl(methyl)amino]anilino]-N-hexadecylacetamide is sourced from PubChem (CID 54811304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).