2-[2-[(4S)-4-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-4-(methylamino)butoxy]-1-morpholin-4-ylethanone

C19H32N2O4 — CID 143507373

IUPAC2-[2-[(4S)-4-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-4-(methylamino)butoxy]-1-morpholin-4-ylethanone
SMILESCNCCC(COCC(=O)N1CCOCC1)C1=CC[C@H](COC)C=C1
InChIInChI=1S/C19H32N2O4/c1-20-8-7-18(17-5-3-16(4-6-17)13-23-2)14-25-15-19(22)21-9-11-24-12-10-21/h3,5-6,16,18,20H,4,7-15H2,1-2H3/t16-,18?/m1/s1
InChIKeyDQBGSASLHVTLLZ-PYUWXLGESA-N
MW352.48 g/mol
LogP1.24
Rot. Bonds10

About 2-[2-[(4S)-4-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-4-(methylamino)butoxy]-1-morpholin-4-ylethanone

2-[2-[(4S)-4-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-4-(methylamino)butoxy]-1-morpholin-4-ylethanone (PubChem CID 143507373) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[2-[(4S)-4-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-4-(methylamino)butoxy]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[2-[(4S)-4-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-4-(methylamino)butoxy]-1-morpholin-4-ylethanone
PubChem CID143507373
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Name2-[2-[(4S)-4-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-4-(methylamino)butoxy]-1-morpholin-4-ylethanone
SMILESCNCCC(COCC(=O)N1CCOCC1)C1=CC[C@H](COC)C=C1
InChIInChI=1S/C19H32N2O4/c1-20-8-7-18(17-5-3-16(4-6-17)13-23-2)14-25-15-19(22)21-9-11-24-12-10-21/h3,5-6,16,18,20H,4,7-15H2,1-2H3/t16-,18?/m1/s1
InChIKeyDQBGSASLHVTLLZ-PYUWXLGESA-N
XLogP1.24
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4S)-4-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-4-(methylamino)butoxy]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[2-[(4S)-4-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-4-(methylamino)butoxy]-1-morpholin-4-ylethanone (CID 143507373) is 2-[2-[(4S)-4-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-4-(methylamino)butoxy]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[2-[(4S)-4-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-4-(methylamino)butoxy]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[2-[(4S)-4-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-4-(methylamino)butoxy]-1-morpholin-4-ylethanone is CNCCC(COCC(=O)N1CCOCC1)C1=CC[C@H](COC)C=C1.
What is the InChIKey of 2-[2-[(4S)-4-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-4-(methylamino)butoxy]-1-morpholin-4-ylethanone?
The InChIKey is DQBGSASLHVTLLZ-PYUWXLGESA-N. The full InChI is InChI=1S/C19H32N2O4/c1-20-8-7-18(17-5-3-16(4-6-17)13-23-2)14-25-15-19(22)21-9-11-24-12-10-21/h3,5-6,16,18,20H,4,7-15H2,1-2H3/t16-,18?/m1/s1.
What are the key properties of 2-[2-[(4S)-4-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-4-(methylamino)butoxy]-1-morpholin-4-ylethanone?
2-[2-[(4S)-4-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-4-(methylamino)butoxy]-1-morpholin-4-ylethanone has a molecular weight of 352.48 g/mol, XLogP of 1.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4S)-4-(methoxymethyl)cyclohexa-1,5-dien-1-yl]-4-(methylamino)butoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 143507373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).