(2R)-2-[4-[2-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile

C19H35N5O — CID 97126232

IUPAC(2R)-2-[4-[2-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)[C@H](C#N)N1CCN(C(=O)CN(C)[C@@H]2CCN(C)[C@@H](C)C2)CC1
InChIInChI=1S/C19H35N5O/c1-15(2)18(13-20)23-8-10-24(11-9-23)19(25)14-22(5)17-6-7-21(4)16(3)12-17/h15-18H,6-12,14H2,1-5H3/t16-,17+,18-/m0/s1
InChIKeyMOWNVHRLPOTDLH-KSZLIROESA-N
MW349.52 g/mol
LogP1.09
Rot. Bonds5

About (2R)-2-[4-[2-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile

(2R)-2-[4-[2-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 97126232) has the molecular formula C19H35N5O and a molecular weight of 349.52 g/mol. Its IUPAC name is (2R)-2-[4-[2-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name(2R)-2-[4-[2-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile
PubChem CID97126232
Molecular FormulaC19H35N5O
Molecular Weight349.52 g/mol
Exact Mass349.28
IUPAC Name(2R)-2-[4-[2-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)[C@H](C#N)N1CCN(C(=O)CN(C)[C@@H]2CCN(C)[C@@H](C)C2)CC1
InChIInChI=1S/C19H35N5O/c1-15(2)18(13-20)23-8-10-24(11-9-23)19(25)14-22(5)17-6-7-21(4)16(3)12-17/h15-18H,6-12,14H2,1-5H3/t16-,17+,18-/m0/s1
InChIKeyMOWNVHRLPOTDLH-KSZLIROESA-N
XLogP1.09
TPSA53.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[4-[2-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile with MolForge

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Related Compounds

2-[4-[2-[(2-hydroxycyclopentyl)methyl-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 84595573
(2R)-2-[4-[2-[(2S)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 100903636
(2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 97123258
(2R)-2-[4-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 94825235
(2S)-3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile
CID 99630673
3-methyl-2-[4-[2-(2-methylfuran-3-yl)sulfanylacetyl]piperazin-1-yl]butanenitrile
CID 86799289
(2S)-3-methyl-2-[4-[2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetyl]piperazin-1-yl]butanenitrile
CID 97126229
(2S)-3-methyl-2-[4-[2-[(2R)-2,5,5-trimethylmorpholin-4-yl]acetyl]piperazin-1-yl]butanenitrile
CID 99108556
2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 75515586
2-[4-[2-[3-(methoxymethyl)piperidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 75470809
2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
CID 71975374
(2S)-2-[4-(3-bromofuran-2-carbonyl)piperazin-1-yl]-3-methylbutanenitrile
CID 96570073

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of (2R)-2-[4-[2-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile (CID 97126232) is (2R)-2-[4-[2-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for (2R)-2-[4-[2-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for (2R)-2-[4-[2-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile is CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)[C@@H]2CCN(C)[C@@H](C)C2)CC1.
What is the InChIKey of (2R)-2-[4-[2-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is MOWNVHRLPOTDLH-KSZLIROESA-N. The full InChI is InChI=1S/C19H35N5O/c1-15(2)18(13-20)23-8-10-24(11-9-23)19(25)14-22(5)17-6-7-21(4)16(3)12-17/h15-18H,6-12,14H2,1-5H3/t16-,17+,18-/m0/s1.
What are the key properties of (2R)-2-[4-[2-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
(2R)-2-[4-[2-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 349.52 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 97126232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).