(3-anilinophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

C21H27ClN4O — CID 120997391

IUPAC(3-anilinophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cccc(Nc2ccccc2)c1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C21H26N4O.ClH/c26-21(25-12-9-20(16-25)24-13-10-22-11-14-24)17-5-4-8-19(15-17)23-18-6-2-1-3-7-18;/h1-8,15,20,22-23H,9-14,16H2;1H
InChIKeyDFDLYWSKOZWWFZ-UHFFFAOYSA-N
MW386.93 g/mol
LogP2.97
Rot. Bonds4

About (3-anilinophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

(3-anilinophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120997391) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is (3-anilinophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-anilinophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120997391
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC Name(3-anilinophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cccc(Nc2ccccc2)c1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C21H26N4O.ClH/c26-21(25-12-9-20(16-25)24-13-10-22-11-14-24)17-5-4-8-19(15-17)23-18-6-2-1-3-7-18;/h1-8,15,20,22-23H,9-14,16H2;1H
InChIKeyDFDLYWSKOZWWFZ-UHFFFAOYSA-N
XLogP2.97
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclohexanecarboxamide;hydrochloride
CID 120995374
N-methyl-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzamide;hydrochloride
CID 120995500
N-methyl-N-phenyl-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzamide;hydrochloride
CID 120996516
N,N-dimethyl-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzamide;hydrochloride
CID 120995818
(3-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996882
(3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995192
3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-propylbenzamide
CID 120996709
N-[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 120997852
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120998010
(3,5-dimethylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994448
(2-bromophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995656
3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 120996857

Frequently Asked Questions

What is the IUPAC name of (3-anilinophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of (3-anilinophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120997391) is (3-anilinophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (3-anilinophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for (3-anilinophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is Cl.O=C(c1cccc(Nc2ccccc2)c1)N1CCC(N2CCNCC2)C1.
What is the InChIKey of (3-anilinophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is DFDLYWSKOZWWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O.ClH/c26-21(25-12-9-20(16-25)24-13-10-22-11-14-24)17-5-4-8-19(15-17)23-18-6-2-1-3-7-18;/h1-8,15,20,22-23H,9-14,16H2;1H.
What are the key properties of (3-anilinophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
(3-anilinophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 386.93 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-anilinophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120997391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).