6-[2-[(2S)-2-[[methyl(prop-2-enyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-naphthalen-1-one

C22H30N2O2 — CID 10473343

IUPAC6-[2-[(2S)-2-[[methyl(prop-2-enyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESC=CCN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O
InChIInChI=1S/C22H30N2O2/c1-3-12-23(2)16-19-8-4-5-13-24(19)22(26)15-17-10-11-20-18(14-17)7-6-9-21(20)25/h3,10-11,14,19H,1,4-9,12-13,15-16H2,2H3/t19-/m0/s1
InChIKeyZLXLRGIPBJBSAL-IBGZPJMESA-N
MW354.49 g/mol
LogP3.25
Rot. Bonds6

About 6-[2-[(2S)-2-[[methyl(prop-2-enyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-naphthalen-1-one

6-[2-[(2S)-2-[[methyl(prop-2-enyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 10473343) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 6-[2-[(2S)-2-[[methyl(prop-2-enyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-[2-[(2S)-2-[[methyl(prop-2-enyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID10473343
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name6-[2-[(2S)-2-[[methyl(prop-2-enyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESC=CCN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O
InChIInChI=1S/C22H30N2O2/c1-3-12-23(2)16-19-8-4-5-13-24(19)22(26)15-17-10-11-20-18(14-17)7-6-9-21(20)25/h3,10-11,14,19H,1,4-9,12-13,15-16H2,2H3/t19-/m0/s1
InChIKeyZLXLRGIPBJBSAL-IBGZPJMESA-N
XLogP3.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2S)-2-[[methyl(prop-2-enyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-[2-[(2S)-2-[[methyl(prop-2-enyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-naphthalen-1-one (CID 10473343) is 6-[2-[(2S)-2-[[methyl(prop-2-enyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-[2-[(2S)-2-[[methyl(prop-2-enyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-[2-[(2S)-2-[[methyl(prop-2-enyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-naphthalen-1-one is C=CCN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O.
What is the InChIKey of 6-[2-[(2S)-2-[[methyl(prop-2-enyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is ZLXLRGIPBJBSAL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N2O2/c1-3-12-23(2)16-19-8-4-5-13-24(19)22(26)15-17-10-11-20-18(14-17)7-6-9-21(20)25/h3,10-11,14,19H,1,4-9,12-13,15-16H2,2H3/t19-/m0/s1.
What are the key properties of 6-[2-[(2S)-2-[[methyl(prop-2-enyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-naphthalen-1-one?
6-[2-[(2S)-2-[[methyl(prop-2-enyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 354.49 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2S)-2-[[methyl(prop-2-enyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 10473343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).