1-(3,4-dihydro-2H-chromen-6-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride

C21H35ClN2O3S — CID 69144339

IUPAC1-(3,4-dihydro-2H-chromen-6-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride
SMILESCCN(C(C)Cc1ccc2c(c1)CCCO2)C(C1CCNCC1)S(C)(=O)=O.Cl
InChIInChI=1S/C21H34N2O3S.ClH/c1-4-23(21(27(3,24)25)18-9-11-22-12-10-18)16(2)14-17-7-8-20-19(15-17)6-5-13-26-20;/h7-8,15-16,18,21-22H,4-6,9-14H2,1-3H3;1H
InChIKeyZNHVYYWDOIWDJK-UHFFFAOYSA-N
MW431.04 g/mol
LogP3.06
Rot. Bonds7

About 1-(3,4-dihydro-2H-chromen-6-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride

1-(3,4-dihydro-2H-chromen-6-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride (PubChem CID 69144339) has the molecular formula C21H35ClN2O3S and a molecular weight of 431.04 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-6-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-6-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride
PubChem CID69144339
Molecular FormulaC21H35ClN2O3S
Molecular Weight431.04 g/mol
Exact Mass430.21
IUPAC Name1-(3,4-dihydro-2H-chromen-6-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride
SMILESCCN(C(C)Cc1ccc2c(c1)CCCO2)C(C1CCNCC1)S(C)(=O)=O.Cl
InChIInChI=1S/C21H34N2O3S.ClH/c1-4-23(21(27(3,24)25)18-9-11-22-12-10-18)16(2)14-17-7-8-20-19(15-17)6-5-13-26-20;/h7-8,15-16,18,21-22H,4-6,9-14H2,1-3H3;1H
InChIKeyZNHVYYWDOIWDJK-UHFFFAOYSA-N
XLogP3.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.04
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-6-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-6-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride (CID 69144339) is 1-(3,4-dihydro-2H-chromen-6-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-6-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-6-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride is CCN(C(C)Cc1ccc2c(c1)CCCO2)C(C1CCNCC1)S(C)(=O)=O.Cl.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-6-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride?
The InChIKey is ZNHVYYWDOIWDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3S.ClH/c1-4-23(21(27(3,24)25)18-9-11-22-12-10-18)16(2)14-17-7-8-20-19(15-17)6-5-13-26-20;/h7-8,15-16,18,21-22H,4-6,9-14H2,1-3H3;1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-6-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride?
1-(3,4-dihydro-2H-chromen-6-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride has a molecular weight of 431.04 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-6-yl)-N-ethyl-N-[methylsulfonyl(piperidin-4-yl)methyl]propan-2-amine;hydrochloride is sourced from PubChem (CID 69144339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).