3-[2-(3,3-dimethylbutoxy)ethoxy]-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide

C19H38N2O4 — CID 171600339

IUPAC3-[2-(3,3-dimethylbutoxy)ethoxy]-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide
SMILESCN[C@@H](CCCCNC(=O)CCOCCOCCC(C)(C)C)C(C)=O
InChIInChI=1S/C19H38N2O4/c1-16(22)17(20-5)8-6-7-11-21-18(23)9-12-24-14-15-25-13-10-19(2,3)4/h17,20H,6-15H2,1-5H3,(H,21,23)/t17-/m0/s1
InChIKeyCWDFGUPEJQAWEI-KRWDZBQOSA-N
MW358.52 g/mol
LogP2.31
Rot. Bonds15

About 3-[2-(3,3-dimethylbutoxy)ethoxy]-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide

3-[2-(3,3-dimethylbutoxy)ethoxy]-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide (PubChem CID 171600339) has the molecular formula C19H38N2O4 and a molecular weight of 358.52 g/mol. Its IUPAC name is 3-[2-(3,3-dimethylbutoxy)ethoxy]-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide.

Molecular Properties

Compound Name3-[2-(3,3-dimethylbutoxy)ethoxy]-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide
PubChem CID171600339
Molecular FormulaC19H38N2O4
Molecular Weight358.52 g/mol
Exact Mass358.28
IUPAC Name3-[2-(3,3-dimethylbutoxy)ethoxy]-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide
SMILESCN[C@@H](CCCCNC(=O)CCOCCOCCC(C)(C)C)C(C)=O
InChIInChI=1S/C19H38N2O4/c1-16(22)17(20-5)8-6-7-11-21-18(23)9-12-24-14-15-25-13-10-19(2,3)4/h17,20H,6-15H2,1-5H3,(H,21,23)/t17-/m0/s1
InChIKeyCWDFGUPEJQAWEI-KRWDZBQOSA-N
XLogP2.31
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(methylamino)-6-oxoheptyl]-3-(2-propoxyethoxy)propanamide
CID 153475321
2-[7-(carboxymethyl)-4-ethyl-10-[2-[2-[2-[2-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 176567848
N-[(5R)-5-(methylamino)-6-oxoheptyl]propanamide
CID 170089451
2-(hydroxymethylamino)-5-[2-[2-[2-[2-[2-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 123369218
2-methoxy-N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 159874628
(2S)-2-[2-[3-(3,3-dimethylbutoxy)propanoylamino]ethylsulfonylamino]-7,7-dimethyloctanoic acid
CID 164702921
N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 72531046
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-4-(methylamino)-5-oxohexanamide
CID 178161930
3-methyl-N-[(5S)-5-(methylamino)-6-oxoheptyl]butanamide
CID 170086271
2,2-dimethyl-N-[5-(methylamino)-6-oxoheptyl]propanamide;methane
CID 159495091
N-[2-[2-[2-[2-[3-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-[2-[2-[2-[3-[[(5S)-5-carbamoylheptyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanamide
CID 159343472
N-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide
CID 163386284

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,3-dimethylbutoxy)ethoxy]-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide?
The IUPAC name of 3-[2-(3,3-dimethylbutoxy)ethoxy]-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide (CID 171600339) is 3-[2-(3,3-dimethylbutoxy)ethoxy]-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide.
What is the SMILES notation for 3-[2-(3,3-dimethylbutoxy)ethoxy]-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide?
The canonical SMILES for 3-[2-(3,3-dimethylbutoxy)ethoxy]-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide is CN[C@@H](CCCCNC(=O)CCOCCOCCC(C)(C)C)C(C)=O.
What is the InChIKey of 3-[2-(3,3-dimethylbutoxy)ethoxy]-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide?
The InChIKey is CWDFGUPEJQAWEI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H38N2O4/c1-16(22)17(20-5)8-6-7-11-21-18(23)9-12-24-14-15-25-13-10-19(2,3)4/h17,20H,6-15H2,1-5H3,(H,21,23)/t17-/m0/s1.
What are the key properties of 3-[2-(3,3-dimethylbutoxy)ethoxy]-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide?
3-[2-(3,3-dimethylbutoxy)ethoxy]-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide has a molecular weight of 358.52 g/mol, XLogP of 2.31, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,3-dimethylbutoxy)ethoxy]-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide is sourced from PubChem (CID 171600339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).