2-[3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]benzonitrile

C19H26N4O — CID 90648862

IUPAC2-[3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]benzonitrile
SMILESCN1CCN(CC2CCCN(C(=O)c3ccccc3C#N)C2)CC1
InChIInChI=1S/C19H26N4O/c1-21-9-11-22(12-10-21)14-16-5-4-8-23(15-16)19(24)18-7-3-2-6-17(18)13-20/h2-3,6-7,16H,4-5,8-12,14-15H2,1H3
InChIKeyRFDAJAAFGITLQL-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.66
Rot. Bonds3

About 2-[3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]benzonitrile

2-[3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]benzonitrile (PubChem CID 90648862) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-[3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]benzonitrile
PubChem CID90648862
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name2-[3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]benzonitrile
SMILESCN1CCN(CC2CCCN(C(=O)c3ccccc3C#N)C2)CC1
InChIInChI=1S/C19H26N4O/c1-21-9-11-22(12-10-21)14-16-5-4-8-23(15-16)19(24)18-7-3-2-6-17(18)13-20/h2-3,6-7,16H,4-5,8-12,14-15H2,1H3
InChIKeyRFDAJAAFGITLQL-UHFFFAOYSA-N
XLogP1.66
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
CID 95463717
(6-methoxy-3-pyridinyl)-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]methanone
CID 90652589
2-[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
CID 95532328
3-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzonitrile
CID 97218010
[2-(methoxymethyl)phenyl]-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone
CID 94816596
[3-(hydroxymethyl)piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 43403148
2-[(3S)-4-methyl-3-phenylpiperazine-1-carbonyl]benzonitrile
CID 99994815
(2-aminophenyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119947355
2-(3-ethylpiperidine-1-carbonyl)benzoic acid
CID 43584267
(2-phenoxyphenyl)-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]methanone
CID 52808285
2-[2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]benzonitrile
CID 51198255
3-(3-hydroxyphenyl)-1-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 77079690

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 2-[3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]benzonitrile (CID 90648862) is 2-[3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 2-[3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 2-[3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]benzonitrile is CN1CCN(CC2CCCN(C(=O)c3ccccc3C#N)C2)CC1.
What is the InChIKey of 2-[3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]benzonitrile?
The InChIKey is RFDAJAAFGITLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O/c1-21-9-11-22(12-10-21)14-16-5-4-8-23(15-16)19(24)18-7-3-2-6-17(18)13-20/h2-3,6-7,16H,4-5,8-12,14-15H2,1H3.
What are the key properties of 2-[3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]benzonitrile?
2-[3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]benzonitrile has a molecular weight of 326.44 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 90648862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).