2-[4-[2-[3-(methoxymethyl)piperidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile

C18H32N4O2 — CID 75470809

IUPAC2-[4-[2-[3-(methoxymethyl)piperidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCOCC1CCCN(CC(=O)N2CCN(C(C#N)C(C)C)CC2)C1
InChIInChI=1S/C18H32N4O2/c1-15(2)17(11-19)21-7-9-22(10-8-21)18(23)13-20-6-4-5-16(12-20)14-24-3/h15-17H,4-10,12-14H2,1-3H3
InChIKeyOYZIHKZXNWPGMY-UHFFFAOYSA-N
MW336.48 g/mol
LogP1.04
Rot. Bonds6

About 2-[4-[2-[3-(methoxymethyl)piperidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile

2-[4-[2-[3-(methoxymethyl)piperidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 75470809) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-[4-[2-[3-(methoxymethyl)piperidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[4-[2-[3-(methoxymethyl)piperidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
PubChem CID75470809
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name2-[4-[2-[3-(methoxymethyl)piperidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCOCC1CCCN(CC(=O)N2CCN(C(C#N)C(C)C)CC2)C1
InChIInChI=1S/C18H32N4O2/c1-15(2)17(11-19)21-7-9-22(10-8-21)18(23)13-20-6-4-5-16(12-20)14-24-3/h15-17H,4-10,12-14H2,1-3H3
InChIKeyOYZIHKZXNWPGMY-UHFFFAOYSA-N
XLogP1.04
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 75515586
(2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 97123258
(2R)-2-[4-[2-[(2S)-2-[(2S)-2-hydroxypropyl]pyrrolidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 100903636
(2S)-3-methyl-2-[4-[2-[(2R)-2,5,5-trimethylmorpholin-4-yl]acetyl]piperazin-1-yl]butanenitrile
CID 99108556
(2R)-3-methyl-2-[4-[(3R)-1-(2-methylpropyl)pyrrolidine-3-carbonyl]piperazin-1-yl]butanenitrile
CID 97082468
4-[3-(methoxymethyl)piperidin-1-yl]-3-methylbut-2-enoic acid
CID 106587562
2-[3-(2-hydroxyethyl)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 55064854
3-[3-(methoxymethyl)piperidin-1-yl]-2-methyl-2-(propan-2-ylamino)propanenitrile
CID 106588528
2-[4-(methoxymethyl)piperidine-1-carbonyl]butanenitrile
CID 63979968
2-amino-3-[3-(methoxymethyl)piperidin-1-yl]-2-methylpropanenitrile
CID 106588532
(2S)-3-methyl-2-[4-[2-(9-oxa-6-azaspiro[4.5]decan-6-yl)acetyl]piperazin-1-yl]butanenitrile
CID 98569972
2-[4-[2-[(2-hydroxycyclopentyl)methyl-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 84595573

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(methoxymethyl)piperidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of 2-[4-[2-[3-(methoxymethyl)piperidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile (CID 75470809) is 2-[4-[2-[3-(methoxymethyl)piperidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[4-[2-[3-(methoxymethyl)piperidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for 2-[4-[2-[3-(methoxymethyl)piperidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile is COCC1CCCN(CC(=O)N2CCN(C(C#N)C(C)C)CC2)C1.
What is the InChIKey of 2-[4-[2-[3-(methoxymethyl)piperidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is OYZIHKZXNWPGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-15(2)17(11-19)21-7-9-22(10-8-21)18(23)13-20-6-4-5-16(12-20)14-24-3/h15-17H,4-10,12-14H2,1-3H3.
What are the key properties of 2-[4-[2-[3-(methoxymethyl)piperidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
2-[4-[2-[3-(methoxymethyl)piperidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 336.48 g/mol, XLogP of 1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(methoxymethyl)piperidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 75470809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).