(2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile

C19H33N5O — CID 97123258

IUPAC(2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(CC3CC3)CC2)CC1
InChIInChI=1S/C19H33N5O/c1-16(2)18(13-20)23-9-11-24(12-10-23)19(25)15-22-7-5-21(6-8-22)14-17-3-4-17/h16-18H,3-12,14-15H2,1-2H3/t18-/m0/s1
InChIKeyKHTZAXBQQNDZLN-SFHVURJKSA-N
MW347.51 g/mol
LogP0.71
Rot. Bonds6

About (2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile

(2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile (PubChem CID 97123258) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is (2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name(2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
PubChem CID97123258
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC Name(2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
SMILESCC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(CC3CC3)CC2)CC1
InChIInChI=1S/C19H33N5O/c1-16(2)18(13-20)23-9-11-24(12-10-23)19(25)15-22-7-5-21(6-8-22)14-17-3-4-17/h16-18H,3-12,14-15H2,1-2H3/t18-/m0/s1
InChIKeyKHTZAXBQQNDZLN-SFHVURJKSA-N
XLogP0.71
TPSA53.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 50.71
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
2-[4-[2-[3-(methoxymethyl)piperidin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 75470809
(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
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110708612
(2R)-2-[4-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 94825235
2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]butanenitrile
CID 63339094
(2R)-3-methyl-2-[4-[(3R)-1-(2-methylpropyl)pyrrolidine-3-carbonyl]piperazin-1-yl]butanenitrile
CID 97082468
5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid
CID 55157332
(4-propan-2-ylpiperazin-1-yl)-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]methanone
CID 166021048
2-[4-[2-[(2-hydroxycyclopentyl)methyl-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 84595573
(2R)-2-[4-[2-[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 97126232

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The IUPAC name of (2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile (CID 97123258) is (2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile.
What is the SMILES notation for (2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The canonical SMILES for (2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile is CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(CC3CC3)CC2)CC1.
What is the InChIKey of (2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
The InChIKey is KHTZAXBQQNDZLN-SFHVURJKSA-N. The full InChI is InChI=1S/C19H33N5O/c1-16(2)18(13-20)23-9-11-24(12-10-23)19(25)15-22-7-5-21(6-8-22)14-17-3-4-17/h16-18H,3-12,14-15H2,1-2H3/t18-/m0/s1.
What are the key properties of (2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile?
(2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile has a molecular weight of 347.51 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]piperazin-1-yl]-3-methylbutanenitrile is sourced from PubChem (CID 97123258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).