2-[2-[2-[3-[2-[hexadecanoyl(methyl)amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamic acid

C30H59N3O7 — CID 174207545

IUPAC2-[2-[2-[3-[2-[hexadecanoyl(methyl)amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamic acid
SMILESCCCCCCCCCCCCCCCC(=O)N(C)CCN(C)C(=O)CCOCCOCCOCCNC(=O)O
InChIInChI=1S/C30H59N3O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(34)32(2)20-21-33(3)29(35)18-22-38-24-26-40-27-25-39-23-19-31-30(36)37/h31H,4-27H2,1-3H3,(H,36,37)
InChIKeyZAMXAZVPSKPWPQ-UHFFFAOYSA-N
MW573.82 g/mol
LogP5.09
Rot. Bonds29

About 2-[2-[2-[3-[2-[hexadecanoyl(methyl)amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamic acid

2-[2-[2-[3-[2-[hexadecanoyl(methyl)amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamic acid (PubChem CID 174207545) has the molecular formula C30H59N3O7 and a molecular weight of 573.82 g/mol. Its IUPAC name is 2-[2-[2-[3-[2-[hexadecanoyl(methyl)amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[2-[2-[3-[2-[hexadecanoyl(methyl)amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamic acid
PubChem CID174207545
Molecular FormulaC30H59N3O7
Molecular Weight573.82 g/mol
Exact Mass573.44
IUPAC Name2-[2-[2-[3-[2-[hexadecanoyl(methyl)amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamic acid
SMILESCCCCCCCCCCCCCCCC(=O)N(C)CCN(C)C(=O)CCOCCOCCOCCNC(=O)O
InChIInChI=1S/C30H59N3O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(34)32(2)20-21-33(3)29(35)18-22-38-24-26-40-27-25-39-23-19-31-30(36)37/h31H,4-27H2,1-3H3,(H,36,37)
InChIKeyZAMXAZVPSKPWPQ-UHFFFAOYSA-N
XLogP5.09
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.82
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hexoxyethoxy)ethylcarbamic acid
CID 90014207
CID 88685642
CID 88685642
sodium 3-[methyl(tetradecanoyl)amino]propanoic acid
CID 22614079
N-methyl-N-octylnonanamide
CID 140654825
N-methyl-N-octylheptacosanamide
CID 87394998
2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 123981606
N-ethyl-3-hexoxy-N-methylpropanamide
CID 87235746
N-methyl-N-[2-(methylamino)ethyl]decanamide
CID 65449488
N,N'-bis[2-(2-hydroxyethoxy)ethyl]-N'-methylicosanediamide
CID 89140505
2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylcarbamic acid
CID 126503687
methyl 3-[decanoyl(methyl)amino]propanoate
CID 54979768
N-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethyl]icosanamide
CID 171841567

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[2-[hexadecanoyl(methyl)amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamic acid?
The IUPAC name of 2-[2-[2-[3-[2-[hexadecanoyl(methyl)amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamic acid (CID 174207545) is 2-[2-[2-[3-[2-[hexadecanoyl(methyl)amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[2-[2-[3-[2-[hexadecanoyl(methyl)amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamic acid?
The canonical SMILES for 2-[2-[2-[3-[2-[hexadecanoyl(methyl)amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamic acid is CCCCCCCCCCCCCCCC(=O)N(C)CCN(C)C(=O)CCOCCOCCOCCNC(=O)O.
What is the InChIKey of 2-[2-[2-[3-[2-[hexadecanoyl(methyl)amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamic acid?
The InChIKey is ZAMXAZVPSKPWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59N3O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(34)32(2)20-21-33(3)29(35)18-22-38-24-26-40-27-25-39-23-19-31-30(36)37/h31H,4-27H2,1-3H3,(H,36,37).
What are the key properties of 2-[2-[2-[3-[2-[hexadecanoyl(methyl)amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamic acid?
2-[2-[2-[3-[2-[hexadecanoyl(methyl)amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamic acid has a molecular weight of 573.82 g/mol, XLogP of 5.09, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-[2-[hexadecanoyl(methyl)amino]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethylcarbamic acid is sourced from PubChem (CID 174207545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).