2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]acetamide;hydrochloride

C16H31ClN4O3 — CID 120996022

IUPAC2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]acetamide;hydrochloride
SMILESCOCC(=O)N[C@H](C(=O)N1CCC(N2CCNCC2)C1)C(C)C.Cl
InChIInChI=1S/C16H30N4O3.ClH/c1-12(2)15(18-14(21)11-23-3)16(22)20-7-4-13(10-20)19-8-5-17-6-9-19;/h12-13,15,17H,4-11H2,1-3H3,(H,18,21);1H/t13?,15-;/m0./s1
InChIKeyWHBJVUCDIYEJAP-LDCKTULKSA-N
MW362.90 g/mol
LogP-0.30
Rot. Bonds6

About 2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]acetamide;hydrochloride

2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]acetamide;hydrochloride (PubChem CID 120996022) has the molecular formula C16H31ClN4O3 and a molecular weight of 362.90 g/mol. Its IUPAC name is 2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]acetamide;hydrochloride
PubChem CID120996022
Molecular FormulaC16H31ClN4O3
Molecular Weight362.90 g/mol
Exact Mass362.21
IUPAC Name2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]acetamide;hydrochloride
SMILESCOCC(=O)N[C@H](C(=O)N1CCC(N2CCNCC2)C1)C(C)C.Cl
InChIInChI=1S/C16H30N4O3.ClH/c1-12(2)15(18-14(21)11-23-3)16(22)20-7-4-13(10-20)19-8-5-17-6-9-19;/h12-13,15,17H,4-11H2,1-3H3,(H,18,21);1H/t13?,15-;/m0./s1
InChIKeyWHBJVUCDIYEJAP-LDCKTULKSA-N
XLogP-0.30
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide
CID 119637146
2-fluoro-N-[3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]benzamide
CID 120995659
N-[1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-2-yl]cyclopentanecarboxamide
CID 120994849
3-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
CID 120995440
2,2-dicyclopropyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995474
2-butan-2-yloxy-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120995473
2-(4-methoxyphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120996072
3-methyl-2-phenyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one;hydrochloride
CID 120995506
4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-propan-2-ylbenzamide;hydrochloride
CID 120995696
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-propoxyethanone;hydrochloride
CID 120994583
tert-butyl 3-piperazin-1-ylpyrrolidine-1-carboxylate
CID 53216205
2-cyclohexyloxy-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one
CID 120997669

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]acetamide;hydrochloride?
The IUPAC name of 2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]acetamide;hydrochloride (CID 120996022) is 2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]acetamide;hydrochloride.
What is the SMILES notation for 2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]acetamide;hydrochloride?
The canonical SMILES for 2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]acetamide;hydrochloride is COCC(=O)N[C@H](C(=O)N1CCC(N2CCNCC2)C1)C(C)C.Cl.
What is the InChIKey of 2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]acetamide;hydrochloride?
The InChIKey is WHBJVUCDIYEJAP-LDCKTULKSA-N. The full InChI is InChI=1S/C16H30N4O3.ClH/c1-12(2)15(18-14(21)11-23-3)16(22)20-7-4-13(10-20)19-8-5-17-6-9-19;/h12-13,15,17H,4-11H2,1-3H3,(H,18,21);1H/t13?,15-;/m0./s1.
What are the key properties of 2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]acetamide;hydrochloride?
2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]acetamide;hydrochloride has a molecular weight of 362.90 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 120996022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).