1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride

C21H33ClN2O2 — CID 119758347

IUPAC1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
SMILESCOc1ccccc1CC1CCCN1C(=O)CC(C)C1CCCNC1.Cl
InChIInChI=1S/C21H32N2O2.ClH/c1-16(18-8-5-11-22-15-18)13-21(24)23-12-6-9-19(23)14-17-7-3-4-10-20(17)25-2;/h3-4,7,10,16,18-19,22H,5-6,8-9,11-15H2,1-2H3;1H
InChIKeyWTFLRXULDYOJMH-UHFFFAOYSA-N
MW380.96 g/mol
LogP3.68
Rot. Bonds6

About 1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride

1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride (PubChem CID 119758347) has the molecular formula C21H33ClN2O2 and a molecular weight of 380.96 g/mol. Its IUPAC name is 1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
PubChem CID119758347
Molecular FormulaC21H33ClN2O2
Molecular Weight380.96 g/mol
Exact Mass380.22
IUPAC Name1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride
SMILESCOc1ccccc1CC1CCCN1C(=O)CC(C)C1CCCNC1.Cl
InChIInChI=1S/C21H32N2O2.ClH/c1-16(18-8-5-11-22-15-18)13-21(24)23-12-6-9-19(23)14-17-7-3-4-10-20(17)25-2;/h3-4,7,10,16,18-19,22H,5-6,8-9,11-15H2,1-2H3;1H
InChIKeyWTFLRXULDYOJMH-UHFFFAOYSA-N
XLogP3.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.96
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride with MolForge

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Related Compounds

N-[(2-methoxyphenyl)methyl]-3-piperidin-3-ylbutanamide
CID 81048441
2-[1-(3-piperidin-3-ylbutanoyl)pyrrolidin-2-yl]acetic acid
CID 81043675
N-[(2-methoxyphenyl)methyl]-3-piperidin-3-yl-N-(thiophen-2-ylmethyl)butanamide;hydrochloride
CID 119685027
N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119729700
1-[2-(hydroxymethyl)piperidin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 81043659
2-(cyclopropylmethylamino)-1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 119758349
N-(2-methoxyphenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119670527
1-(4-benzylpiperidin-1-yl)-3-piperidin-3-ylbutan-1-one;hydrochloride
CID 119671893
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119631433
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone;hydrochloride
CID 119630835
2-amino-3-methoxy-1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 120987971
3-piperidin-3-yl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 81047905

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride?
The IUPAC name of 1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride (CID 119758347) is 1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride is COc1ccccc1CC1CCCN1C(=O)CC(C)C1CCCNC1.Cl.
What is the InChIKey of 1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride?
The InChIKey is WTFLRXULDYOJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2.ClH/c1-16(18-8-5-11-22-15-18)13-21(24)23-12-6-9-19(23)14-17-7-3-4-10-20(17)25-2;/h3-4,7,10,16,18-19,22H,5-6,8-9,11-15H2,1-2H3;1H.
What are the key properties of 1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride?
1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride has a molecular weight of 380.96 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-piperidin-3-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 119758347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).