N-[[3-(acetamidomethyl)phenyl]methyl]-2-[2-(dioctylamino)-2-oxoethoxy]acetamide

C30H51N3O4 — CID 54763215

IUPACN-[[3-(acetamidomethyl)phenyl]methyl]-2-[2-(dioctylamino)-2-oxoethoxy]acetamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)COCC(=O)NCc1cccc(CNC(C)=O)c1
InChIInChI=1S/C30H51N3O4/c1-4-6-8-10-12-14-19-33(20-15-13-11-9-7-5-2)30(36)25-37-24-29(35)32-23-28-18-16-17-27(21-28)22-31-26(3)34/h16-18,21H,4-15,19-20,22-25H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyAVJRLNQKCSIMSV-UHFFFAOYSA-N
MW517.76 g/mol
LogP5.51
Rot. Bonds22

About N-[[3-(acetamidomethyl)phenyl]methyl]-2-[2-(dioctylamino)-2-oxoethoxy]acetamide

N-[[3-(acetamidomethyl)phenyl]methyl]-2-[2-(dioctylamino)-2-oxoethoxy]acetamide (PubChem CID 54763215) has the molecular formula C30H51N3O4 and a molecular weight of 517.76 g/mol. Its IUPAC name is N-[[3-(acetamidomethyl)phenyl]methyl]-2-[2-(dioctylamino)-2-oxoethoxy]acetamide.

Molecular Properties

Compound NameN-[[3-(acetamidomethyl)phenyl]methyl]-2-[2-(dioctylamino)-2-oxoethoxy]acetamide
PubChem CID54763215
Molecular FormulaC30H51N3O4
Molecular Weight517.76 g/mol
Exact Mass517.39
IUPAC NameN-[[3-(acetamidomethyl)phenyl]methyl]-2-[2-(dioctylamino)-2-oxoethoxy]acetamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)COCC(=O)NCc1cccc(CNC(C)=O)c1
InChIInChI=1S/C30H51N3O4/c1-4-6-8-10-12-14-19-33(20-15-13-11-9-7-5-2)30(36)25-37-24-29(35)32-23-28-18-16-17-27(21-28)22-31-26(3)34/h16-18,21H,4-15,19-20,22-25H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyAVJRLNQKCSIMSV-UHFFFAOYSA-N
XLogP5.51
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.76
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-dodecoxyphenyl]methyl]acetamide
CID 68575618
benzyl 2-[[2-[[2-[[2-[2-(dioctadecylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 101159097
2-[2-(dibutylamino)-2-oxoethoxy]-N-[[3-[[[2-[2-(dibutylamino)-2-oxoethoxy]acetyl]amino]methyl]-5-heptan-2-yloxyphenyl]methyl]acetamide
CID 68574809
2-[2-(didodecylamino)-2-oxoethoxy]-N,N-didodecylacetamide
CID 71406470
N,N-didecyl-2-[2-(didecylamino)-2-oxoethoxy]acetamide
CID 71346769
N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
CID 101291080
2-[2-(dipentylamino)-2-oxoethoxy]-N,N-dipentylacetamide
CID 102105691
2-ethoxy-N-hexadecyl-N-tetradecylacetamide
CID 170646131
2-[2-(dioctylamino)-2-oxoethoxy]-N-[3-[[5,11,17,23-tetrakis[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]-26,27,28-tris[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]acetamide
CID 177497342
N-[[3-(phenylmethoxymethyl)phenyl]methyl]-N',N'-dipropylpentanediamide
CID 56546256
N-[(3-aminophenyl)methyl]-2-ethoxyacetamide
CID 62499956
N-[[3-[[ethyl(propyl)amino]methyl]phenyl]methyl]acetamide
CID 143915548

Frequently Asked Questions

What is the IUPAC name of N-[[3-(acetamidomethyl)phenyl]methyl]-2-[2-(dioctylamino)-2-oxoethoxy]acetamide?
The IUPAC name of N-[[3-(acetamidomethyl)phenyl]methyl]-2-[2-(dioctylamino)-2-oxoethoxy]acetamide (CID 54763215) is N-[[3-(acetamidomethyl)phenyl]methyl]-2-[2-(dioctylamino)-2-oxoethoxy]acetamide.
What is the SMILES notation for N-[[3-(acetamidomethyl)phenyl]methyl]-2-[2-(dioctylamino)-2-oxoethoxy]acetamide?
The canonical SMILES for N-[[3-(acetamidomethyl)phenyl]methyl]-2-[2-(dioctylamino)-2-oxoethoxy]acetamide is CCCCCCCCN(CCCCCCCC)C(=O)COCC(=O)NCc1cccc(CNC(C)=O)c1.
What is the InChIKey of N-[[3-(acetamidomethyl)phenyl]methyl]-2-[2-(dioctylamino)-2-oxoethoxy]acetamide?
The InChIKey is AVJRLNQKCSIMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O4/c1-4-6-8-10-12-14-19-33(20-15-13-11-9-7-5-2)30(36)25-37-24-29(35)32-23-28-18-16-17-27(21-28)22-31-26(3)34/h16-18,21H,4-15,19-20,22-25H2,1-3H3,(H,31,34)(H,32,35).
What are the key properties of N-[[3-(acetamidomethyl)phenyl]methyl]-2-[2-(dioctylamino)-2-oxoethoxy]acetamide?
N-[[3-(acetamidomethyl)phenyl]methyl]-2-[2-(dioctylamino)-2-oxoethoxy]acetamide has a molecular weight of 517.76 g/mol, XLogP of 5.51, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(acetamidomethyl)phenyl]methyl]-2-[2-(dioctylamino)-2-oxoethoxy]acetamide is sourced from PubChem (CID 54763215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).