2-[2-[2-[di(propan-2-yl)amino]ethyl]cyclohexyl]-2H-indolizin-3-one;hydrate;hydrochloride

C22H37ClN2O2 — CID 70386364

IUPAC2-[2-[2-[di(propan-2-yl)amino]ethyl]cyclohexyl]-2H-indolizin-3-one;hydrate;hydrochloride
SMILESCC(C)N(CCC1CCCCC1C1C=C2C=CC=CN2C1=O)C(C)C.Cl.O
InChIInChI=1S/C22H34N2O.ClH.H2O/c1-16(2)23(17(3)4)14-12-18-9-5-6-11-20(18)21-15-19-10-7-8-13-24(19)22(21)25;;/h7-8,10,13,15-18,20-21H,5-6,9,11-12,14H2,1-4H3;1H;1H2
InChIKeySSILNCMWXYYFHX-UHFFFAOYSA-N
MW397.00 g/mol
LogP4.32
Rot. Bonds6

About 2-[2-[2-[di(propan-2-yl)amino]ethyl]cyclohexyl]-2H-indolizin-3-one;hydrate;hydrochloride

2-[2-[2-[di(propan-2-yl)amino]ethyl]cyclohexyl]-2H-indolizin-3-one;hydrate;hydrochloride (PubChem CID 70386364) has the molecular formula C22H37ClN2O2 and a molecular weight of 397.00 g/mol. Its IUPAC name is 2-[2-[2-[di(propan-2-yl)amino]ethyl]cyclohexyl]-2H-indolizin-3-one;hydrate;hydrochloride.

Molecular Properties

Compound Name2-[2-[2-[di(propan-2-yl)amino]ethyl]cyclohexyl]-2H-indolizin-3-one;hydrate;hydrochloride
PubChem CID70386364
Molecular FormulaC22H37ClN2O2
Molecular Weight397.00 g/mol
Exact Mass396.25
IUPAC Name2-[2-[2-[di(propan-2-yl)amino]ethyl]cyclohexyl]-2H-indolizin-3-one;hydrate;hydrochloride
SMILESCC(C)N(CCC1CCCCC1C1C=C2C=CC=CN2C1=O)C(C)C.Cl.O
InChIInChI=1S/C22H34N2O.ClH.H2O/c1-16(2)23(17(3)4)14-12-18-9-5-6-11-20(18)21-15-19-10-7-8-13-24(19)22(21)25;;/h7-8,10,13,15-18,20-21H,5-6,9,11-12,14H2,1-4H3;1H;1H2
InChIKeySSILNCMWXYYFHX-UHFFFAOYSA-N
XLogP4.32
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.00
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[di(propan-2-yl)amino]ethyl]cyclohexyl]-2H-indolizin-3-one;hydrate;hydrochloride?
The IUPAC name of 2-[2-[2-[di(propan-2-yl)amino]ethyl]cyclohexyl]-2H-indolizin-3-one;hydrate;hydrochloride (CID 70386364) is 2-[2-[2-[di(propan-2-yl)amino]ethyl]cyclohexyl]-2H-indolizin-3-one;hydrate;hydrochloride.
What is the SMILES notation for 2-[2-[2-[di(propan-2-yl)amino]ethyl]cyclohexyl]-2H-indolizin-3-one;hydrate;hydrochloride?
The canonical SMILES for 2-[2-[2-[di(propan-2-yl)amino]ethyl]cyclohexyl]-2H-indolizin-3-one;hydrate;hydrochloride is CC(C)N(CCC1CCCCC1C1C=C2C=CC=CN2C1=O)C(C)C.Cl.O.
What is the InChIKey of 2-[2-[2-[di(propan-2-yl)amino]ethyl]cyclohexyl]-2H-indolizin-3-one;hydrate;hydrochloride?
The InChIKey is SSILNCMWXYYFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O.ClH.H2O/c1-16(2)23(17(3)4)14-12-18-9-5-6-11-20(18)21-15-19-10-7-8-13-24(19)22(21)25;;/h7-8,10,13,15-18,20-21H,5-6,9,11-12,14H2,1-4H3;1H;1H2.
What are the key properties of 2-[2-[2-[di(propan-2-yl)amino]ethyl]cyclohexyl]-2H-indolizin-3-one;hydrate;hydrochloride?
2-[2-[2-[di(propan-2-yl)amino]ethyl]cyclohexyl]-2H-indolizin-3-one;hydrate;hydrochloride has a molecular weight of 397.00 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[di(propan-2-yl)amino]ethyl]cyclohexyl]-2H-indolizin-3-one;hydrate;hydrochloride is sourced from PubChem (CID 70386364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).