piperidin-4-yl-[2-(1H-pyrrol-3-yl)phenyl]methanone;dihydrochloride

C16H20Cl2N2O — CID 174251698

IUPACpiperidin-4-yl-[2-(1H-pyrrol-3-yl)phenyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccccc1-c1cc[nH]c1)C1CCNCC1
InChIInChI=1S/C16H18N2O.2ClH/c19-16(12-5-8-17-9-6-12)15-4-2-1-3-14(15)13-7-10-18-11-13;;/h1-4,7,10-12,17-18H,5-6,8-9H2;2*1H
InChIKeyUQRSZARKJAEYRW-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.71
Rot. Bonds3

About piperidin-4-yl-[2-(1H-pyrrol-3-yl)phenyl]methanone;dihydrochloride

piperidin-4-yl-[2-(1H-pyrrol-3-yl)phenyl]methanone;dihydrochloride (PubChem CID 174251698) has the molecular formula C16H20Cl2N2O and a molecular weight of 327.25 g/mol. Its IUPAC name is piperidin-4-yl-[2-(1H-pyrrol-3-yl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Namepiperidin-4-yl-[2-(1H-pyrrol-3-yl)phenyl]methanone;dihydrochloride
PubChem CID174251698
Molecular FormulaC16H20Cl2N2O
Molecular Weight327.25 g/mol
Exact Mass326.10
IUPAC Namepiperidin-4-yl-[2-(1H-pyrrol-3-yl)phenyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccccc1-c1cc[nH]c1)C1CCNCC1
InChIInChI=1S/C16H18N2O.2ClH/c19-16(12-5-8-17-9-6-12)15-4-2-1-3-14(15)13-7-10-18-11-13;;/h1-4,7,10-12,17-18H,5-6,8-9H2;2*1H
InChIKeyUQRSZARKJAEYRW-UHFFFAOYSA-N
XLogP3.71
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(3-chloro-4-hydroxyphenyl)phenyl]-pyrrolidin-3-ylmethanone
CID 121230040
2-[2-(pyrrolidine-3-carbonyl)phenyl]-1H-pyridin-4-one
CID 121229997
(2-hydroxyphenyl)-pyrrolidin-3-ylmethanone
CID 90905389
(2-methoxyphenyl)-piperidin-4-ylmethanone
CID 20613843
2-chloro-5-[2-(pyrrolidine-3-carbonyl)phenyl]pyridine-3-carboxylic acid
CID 121230032
2-methoxy-4-[2-(pyrrolidine-3-carbonyl)phenyl]benzoic acid
CID 121230068
(2-chloro-3-fluorophenyl)-piperidin-4-ylmethanone;hydrochloride
CID 90038201
[2-(1-hydroxycyclohexyl)phenyl]-piperidin-4-ylmethanone
CID 141436195
[2-(4-chlorophenyl)phenyl]-cyclohexylmethanone
CID 58080078
5-methoxy-2-[2-(pyrrolidine-3-carbonyl)phenyl]benzoic acid
CID 121230012
pyrrolidin-3-yl-[2-(trifluoromethyl)phenyl]methanone
CID 116568380
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-phenylphenyl)methanone
CID 171943246

Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl-[2-(1H-pyrrol-3-yl)phenyl]methanone;dihydrochloride?
The IUPAC name of piperidin-4-yl-[2-(1H-pyrrol-3-yl)phenyl]methanone;dihydrochloride (CID 174251698) is piperidin-4-yl-[2-(1H-pyrrol-3-yl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for piperidin-4-yl-[2-(1H-pyrrol-3-yl)phenyl]methanone;dihydrochloride?
The canonical SMILES for piperidin-4-yl-[2-(1H-pyrrol-3-yl)phenyl]methanone;dihydrochloride is Cl.Cl.O=C(c1ccccc1-c1cc[nH]c1)C1CCNCC1.
What is the InChIKey of piperidin-4-yl-[2-(1H-pyrrol-3-yl)phenyl]methanone;dihydrochloride?
The InChIKey is UQRSZARKJAEYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O.2ClH/c19-16(12-5-8-17-9-6-12)15-4-2-1-3-14(15)13-7-10-18-11-13;;/h1-4,7,10-12,17-18H,5-6,8-9H2;2*1H.
What are the key properties of piperidin-4-yl-[2-(1H-pyrrol-3-yl)phenyl]methanone;dihydrochloride?
piperidin-4-yl-[2-(1H-pyrrol-3-yl)phenyl]methanone;dihydrochloride has a molecular weight of 327.25 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-yl-[2-(1H-pyrrol-3-yl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 174251698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).