4-[3-(3-methyl-4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzonitrile;hydrochloride

C20H29ClN4O — CID 69185991

IUPAC4-[3-(3-methyl-4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzonitrile;hydrochloride
SMILESCC(C)N1CCN(C(=O)C2CCN(c3ccc(C#N)cc3)C2)CC1C.Cl
InChIInChI=1S/C20H28N4O.ClH/c1-15(2)24-11-10-23(13-16(24)3)20(25)18-8-9-22(14-18)19-6-4-17(12-21)5-7-19;/h4-7,15-16,18H,8-11,13-14H2,1-3H3;1H
InChIKeyNGQINTJSDXYIHS-UHFFFAOYSA-N
MW376.93 g/mol
LogP2.75
Rot. Bonds3

About 4-[3-(3-methyl-4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzonitrile;hydrochloride

4-[3-(3-methyl-4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzonitrile;hydrochloride (PubChem CID 69185991) has the molecular formula C20H29ClN4O and a molecular weight of 376.93 g/mol. Its IUPAC name is 4-[3-(3-methyl-4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[3-(3-methyl-4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzonitrile;hydrochloride
PubChem CID69185991
Molecular FormulaC20H29ClN4O
Molecular Weight376.93 g/mol
Exact Mass376.20
IUPAC Name4-[3-(3-methyl-4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzonitrile;hydrochloride
SMILESCC(C)N1CCN(C(=O)C2CCN(c3ccc(C#N)cc3)C2)CC1C.Cl
InChIInChI=1S/C20H28N4O.ClH/c1-15(2)24-11-10-23(13-16(24)3)20(25)18-8-9-22(14-18)19-6-4-17(12-21)5-7-19;/h4-7,15-16,18H,8-11,13-14H2,1-3H3;1H
InChIKeyNGQINTJSDXYIHS-UHFFFAOYSA-N
XLogP2.75
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methanone;hydrochloride
CID 69136130
4-[4-[(3S)-3-methyl-4-propan-2-ylpiperazine-1-carbonyl]piperidin-1-yl]pyridine-2-carbonitrile
CID 68825459
methyl 1-(4-cyanophenyl)piperidine-3-carboxylate
CID 78920280
1-(4-cyanophenyl)-N-pentan-2-ylpiperidine-3-carboxamide
CID 133278220
4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 112698409
[(3S)-1-phenylpyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;propan-2-one
CID 143211663
4-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile
CID 128980853
[4-(4-chloroanilino)cyclohexyl]-(3-methyl-4-propan-2-ylpiperazin-1-yl)methanone
CID 68596517
4-(4-methylpiperidin-1-yl)benzonitrile
CID 3152080
6-[3-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 165434752
[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 69185358
[(3S)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrrolidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 57463709

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methyl-4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzonitrile;hydrochloride?
The IUPAC name of 4-[3-(3-methyl-4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzonitrile;hydrochloride (CID 69185991) is 4-[3-(3-methyl-4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[3-(3-methyl-4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[3-(3-methyl-4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzonitrile;hydrochloride is CC(C)N1CCN(C(=O)C2CCN(c3ccc(C#N)cc3)C2)CC1C.Cl.
What is the InChIKey of 4-[3-(3-methyl-4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzonitrile;hydrochloride?
The InChIKey is NGQINTJSDXYIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O.ClH/c1-15(2)24-11-10-23(13-16(24)3)20(25)18-8-9-22(14-18)19-6-4-17(12-21)5-7-19;/h4-7,15-16,18H,8-11,13-14H2,1-3H3;1H.
What are the key properties of 4-[3-(3-methyl-4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzonitrile;hydrochloride?
4-[3-(3-methyl-4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzonitrile;hydrochloride has a molecular weight of 376.93 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methyl-4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]benzonitrile;hydrochloride is sourced from PubChem (CID 69185991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).