2-ethyl-3,3-dimethyl-N-[3-[2-[2-[3-(2-methylprop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]-2-propan-2-ylbutanamide

C25H48N2O5 — CID 170180850

IUPAC2-ethyl-3,3-dimethyl-N-[3-[2-[2-[3-(2-methylprop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]-2-propan-2-ylbutanamide
SMILESC=C(C)C(=O)NCCCOCCOCCOCCCNC(=O)C(CC)(C(C)C)C(C)(C)C
InChIInChI=1S/C25H48N2O5/c1-9-25(21(4)5,24(6,7)8)23(29)27-13-11-15-31-17-19-32-18-16-30-14-10-12-26-22(28)20(2)3/h21H,2,9-19H2,1,3-8H3,(H,26,28)(H,27,29)
InChIKeyCYRDKNTYJYVOMO-UHFFFAOYSA-N
MW456.67 g/mol
LogP3.72
Rot. Bonds18

About 2-ethyl-3,3-dimethyl-N-[3-[2-[2-[3-(2-methylprop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]-2-propan-2-ylbutanamide

2-ethyl-3,3-dimethyl-N-[3-[2-[2-[3-(2-methylprop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]-2-propan-2-ylbutanamide (PubChem CID 170180850) has the molecular formula C25H48N2O5 and a molecular weight of 456.67 g/mol. Its IUPAC name is 2-ethyl-3,3-dimethyl-N-[3-[2-[2-[3-(2-methylprop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]-2-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-ethyl-3,3-dimethyl-N-[3-[2-[2-[3-(2-methylprop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]-2-propan-2-ylbutanamide
PubChem CID170180850
Molecular FormulaC25H48N2O5
Molecular Weight456.67 g/mol
Exact Mass456.36
IUPAC Name2-ethyl-3,3-dimethyl-N-[3-[2-[2-[3-(2-methylprop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]-2-propan-2-ylbutanamide
SMILESC=C(C)C(=O)NCCCOCCOCCOCCCNC(=O)C(CC)(C(C)C)C(C)(C)C
InChIInChI=1S/C25H48N2O5/c1-9-25(21(4)5,24(6,7)8)23(29)27-13-11-15-31-17-19-32-18-16-30-14-10-12-26-22(28)20(2)3/h21H,2,9-19H2,1,3-8H3,(H,26,28)(H,27,29)
InChIKeyCYRDKNTYJYVOMO-UHFFFAOYSA-N
XLogP3.72
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.67
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-(4-pentoxybutyl)prop-2-enamide
CID 102118160
1-tert-butyl-2,2-dimethyl-N-[3-[2-[2-[3-(2-methylprop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]cyclopropane-1-carboxamide
CID 166661456
3-(2-methylprop-2-enoylamino)propyl 2-hydroxypropanoate
CID 87094013
N-[3-(5,5-dimethylhexan-3-yloxy)propyl]-2-methylprop-2-enamide
CID 142381966
2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide
CID 59773657
tert-butyl 2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoacetate
CID 141288067
2-methyl-N-[2-(2-methylpropoxy)ethyl]prop-2-enamide
CID 22336753
2,2-dimethyl-N-[3-[3-(propan-2-ylamino)propoxy]propyl]propanamide
CID 170038260
4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate
CID 59532975
2-methyl-N-[2-(6-methyl-5-oxohept-6-enoxy)ethyl]prop-2-enamide
CID 160653023
N-[2-[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylbutoxy]ethyl]-2-methylprop-2-enamide
CID 155152869
N-(3-dimethylarsanylpropyl)-2-methylprop-2-enamide
CID 87191392

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,3-dimethyl-N-[3-[2-[2-[3-(2-methylprop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]-2-propan-2-ylbutanamide?
The IUPAC name of 2-ethyl-3,3-dimethyl-N-[3-[2-[2-[3-(2-methylprop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]-2-propan-2-ylbutanamide (CID 170180850) is 2-ethyl-3,3-dimethyl-N-[3-[2-[2-[3-(2-methylprop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]-2-propan-2-ylbutanamide.
What is the SMILES notation for 2-ethyl-3,3-dimethyl-N-[3-[2-[2-[3-(2-methylprop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]-2-propan-2-ylbutanamide?
The canonical SMILES for 2-ethyl-3,3-dimethyl-N-[3-[2-[2-[3-(2-methylprop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]-2-propan-2-ylbutanamide is C=C(C)C(=O)NCCCOCCOCCOCCCNC(=O)C(CC)(C(C)C)C(C)(C)C.
What is the InChIKey of 2-ethyl-3,3-dimethyl-N-[3-[2-[2-[3-(2-methylprop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]-2-propan-2-ylbutanamide?
The InChIKey is CYRDKNTYJYVOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2O5/c1-9-25(21(4)5,24(6,7)8)23(29)27-13-11-15-31-17-19-32-18-16-30-14-10-12-26-22(28)20(2)3/h21H,2,9-19H2,1,3-8H3,(H,26,28)(H,27,29).
What are the key properties of 2-ethyl-3,3-dimethyl-N-[3-[2-[2-[3-(2-methylprop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]-2-propan-2-ylbutanamide?
2-ethyl-3,3-dimethyl-N-[3-[2-[2-[3-(2-methylprop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]-2-propan-2-ylbutanamide has a molecular weight of 456.67 g/mol, XLogP of 3.72, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,3-dimethyl-N-[3-[2-[2-[3-(2-methylprop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]-2-propan-2-ylbutanamide is sourced from PubChem (CID 170180850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).