1-piperazin-1-yl-3-[4-[(4-propan-2-ylmorpholin-2-yl)methyl]piperazin-1-yl]propan-1-one;trihydrochloride

C19H40Cl3N5O2 — CID 120983013

IUPAC1-piperazin-1-yl-3-[4-[(4-propan-2-ylmorpholin-2-yl)methyl]piperazin-1-yl]propan-1-one;trihydrochloride
SMILESCC(C)N1CCOC(CN2CCN(CCC(=O)N3CCNCC3)CC2)C1.Cl.Cl.Cl
InChIInChI=1S/C19H37N5O2.3ClH/c1-17(2)24-13-14-26-18(16-24)15-22-11-9-21(10-12-22)6-3-19(25)23-7-4-20-5-8-23;;;/h17-18,20H,3-16H2,1-2H3;3*1H
InChIKeyRZLLKGDFCPTJNY-UHFFFAOYSA-N
MW476.92 g/mol
LogP0.80
Rot. Bonds6

About 1-piperazin-1-yl-3-[4-[(4-propan-2-ylmorpholin-2-yl)methyl]piperazin-1-yl]propan-1-one;trihydrochloride

1-piperazin-1-yl-3-[4-[(4-propan-2-ylmorpholin-2-yl)methyl]piperazin-1-yl]propan-1-one;trihydrochloride (PubChem CID 120983013) has the molecular formula C19H40Cl3N5O2 and a molecular weight of 476.92 g/mol. Its IUPAC name is 1-piperazin-1-yl-3-[4-[(4-propan-2-ylmorpholin-2-yl)methyl]piperazin-1-yl]propan-1-one;trihydrochloride.

Molecular Properties

Compound Name1-piperazin-1-yl-3-[4-[(4-propan-2-ylmorpholin-2-yl)methyl]piperazin-1-yl]propan-1-one;trihydrochloride
PubChem CID120983013
Molecular FormulaC19H40Cl3N5O2
Molecular Weight476.92 g/mol
Exact Mass475.22
IUPAC Name1-piperazin-1-yl-3-[4-[(4-propan-2-ylmorpholin-2-yl)methyl]piperazin-1-yl]propan-1-one;trihydrochloride
SMILESCC(C)N1CCOC(CN2CCN(CCC(=O)N3CCNCC3)CC2)C1.Cl.Cl.Cl
InChIInChI=1S/C19H37N5O2.3ClH/c1-17(2)24-13-14-26-18(16-24)15-22-11-9-21(10-12-22)6-3-19(25)23-7-4-20-5-8-23;;;/h17-18,20H,3-16H2,1-2H3;3*1H
InChIKeyRZLLKGDFCPTJNY-UHFFFAOYSA-N
XLogP0.80
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(2-bromoethyl)-1,4-diazepan-1-yl]methyl]-4-propan-2-ylmorpholine
CID 80667744
2-[4-[(4-propan-2-ylmorpholin-2-yl)methyl]-1,4-diazepan-1-yl]ethanamine
CID 64533682
3-[4-(cyclopropylmethyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 62543259
[4-[(4-propan-2-ylmorpholin-2-yl)methyl]piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 119903128
4-[[(2R)-4-propan-2-ylmorpholin-2-yl]methyl]piperazine-1-sulfonamide
CID 124565728
(2S)-2-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]-4-propan-2-ylmorpholine
CID 153485962
methyl 1-[(4-propan-2-ylmorpholin-2-yl)methyl]piperidine-4-carboxylate
CID 64533750
1-[(4-propan-2-ylmorpholin-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 64532739
1-[1-[(4-propan-2-ylmorpholin-2-yl)methyl]piperidin-3-yl]ethanone
CID 64532918
(3,5-dimethylfuran-2-yl)-[4-[[(2R)-4-propan-2-ylmorpholin-2-yl]methyl]piperazin-1-yl]methanone
CID 124609048
(3,5-dimethylfuran-2-yl)-[4-[[(2S)-4-propan-2-ylmorpholin-2-yl]methyl]piperazin-1-yl]methanone
CID 124609049
3-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982532

Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-yl-3-[4-[(4-propan-2-ylmorpholin-2-yl)methyl]piperazin-1-yl]propan-1-one;trihydrochloride?
The IUPAC name of 1-piperazin-1-yl-3-[4-[(4-propan-2-ylmorpholin-2-yl)methyl]piperazin-1-yl]propan-1-one;trihydrochloride (CID 120983013) is 1-piperazin-1-yl-3-[4-[(4-propan-2-ylmorpholin-2-yl)methyl]piperazin-1-yl]propan-1-one;trihydrochloride.
What is the SMILES notation for 1-piperazin-1-yl-3-[4-[(4-propan-2-ylmorpholin-2-yl)methyl]piperazin-1-yl]propan-1-one;trihydrochloride?
The canonical SMILES for 1-piperazin-1-yl-3-[4-[(4-propan-2-ylmorpholin-2-yl)methyl]piperazin-1-yl]propan-1-one;trihydrochloride is CC(C)N1CCOC(CN2CCN(CCC(=O)N3CCNCC3)CC2)C1.Cl.Cl.Cl.
What is the InChIKey of 1-piperazin-1-yl-3-[4-[(4-propan-2-ylmorpholin-2-yl)methyl]piperazin-1-yl]propan-1-one;trihydrochloride?
The InChIKey is RZLLKGDFCPTJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O2.3ClH/c1-17(2)24-13-14-26-18(16-24)15-22-11-9-21(10-12-22)6-3-19(25)23-7-4-20-5-8-23;;;/h17-18,20H,3-16H2,1-2H3;3*1H.
What are the key properties of 1-piperazin-1-yl-3-[4-[(4-propan-2-ylmorpholin-2-yl)methyl]piperazin-1-yl]propan-1-one;trihydrochloride?
1-piperazin-1-yl-3-[4-[(4-propan-2-ylmorpholin-2-yl)methyl]piperazin-1-yl]propan-1-one;trihydrochloride has a molecular weight of 476.92 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-yl-3-[4-[(4-propan-2-ylmorpholin-2-yl)methyl]piperazin-1-yl]propan-1-one;trihydrochloride is sourced from PubChem (CID 120983013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).