2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethanamine

C23H31N3S — CID 58080970

IUPAC2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethanamine
SMILESCc1ccc2c(c1)N(CCCC1CCN(CCN)CC1)c1ccccc1S2
InChIInChI=1S/C23H31N3S/c1-18-8-9-23-21(17-18)26(20-6-2-3-7-22(20)27-23)13-4-5-19-10-14-25(15-11-19)16-12-24/h2-3,6-9,17,19H,4-5,10-16,24H2,1H3
InChIKeyHFIJLUIOMIYQPB-UHFFFAOYSA-N
MW381.59 g/mol
LogP5.05
Rot. Bonds6

About 2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethanamine

2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethanamine (PubChem CID 58080970) has the molecular formula C23H31N3S and a molecular weight of 381.59 g/mol. Its IUPAC name is 2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethanamine
PubChem CID58080970
Molecular FormulaC23H31N3S
Molecular Weight381.59 g/mol
Exact Mass381.22
IUPAC Name2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethanamine
SMILESCc1ccc2c(c1)N(CCCC1CCN(CCN)CC1)c1ccccc1S2
InChIInChI=1S/C23H31N3S/c1-18-8-9-23-21(17-18)26(20-6-2-3-7-22(20)27-23)13-4-5-19-10-14-25(15-11-19)16-12-24/h2-3,6-9,17,19H,4-5,10-16,24H2,1H3
InChIKeyHFIJLUIOMIYQPB-UHFFFAOYSA-N
XLogP5.05
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.59
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethanamine?
The IUPAC name of 2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethanamine (CID 58080970) is 2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethanamine?
The canonical SMILES for 2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethanamine is Cc1ccc2c(c1)N(CCCC1CCN(CCN)CC1)c1ccccc1S2.
What is the InChIKey of 2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethanamine?
The InChIKey is HFIJLUIOMIYQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3S/c1-18-8-9-23-21(17-18)26(20-6-2-3-7-22(20)27-23)13-4-5-19-10-14-25(15-11-19)16-12-24/h2-3,6-9,17,19H,4-5,10-16,24H2,1H3.
What are the key properties of 2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethanamine?
2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethanamine has a molecular weight of 381.59 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-methylphenothiazin-10-yl)propyl]piperidin-1-yl]ethanamine is sourced from PubChem (CID 58080970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).