methyl 2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate

C17H24ClN3O3 — CID 3957217

IUPACmethyl 2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)N1CCN(c2cccc(Cl)c2)CC1)C(C)C
InChIInChI=1S/C17H24ClN3O3/c1-12(2)15(16(22)24-3)19-17(23)21-9-7-20(8-10-21)14-6-4-5-13(18)11-14/h4-6,11-12,15H,7-10H2,1-3H3,(H,19,23)
InChIKeyQUIHFQNSIVZRBY-UHFFFAOYSA-N
MW353.85 g/mol
LogP2.37
Rot. Bonds4

About methyl 2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate

methyl 2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate (PubChem CID 3957217) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is methyl 2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate
PubChem CID3957217
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Namemethyl 2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)N1CCN(c2cccc(Cl)c2)CC1)C(C)C
InChIInChI=1S/C17H24ClN3O3/c1-12(2)15(16(22)24-3)19-17(23)21-9-7-20(8-10-21)14-6-4-5-13(18)11-14/h4-6,11-12,15H,7-10H2,1-3H3,(H,19,23)
InChIKeyQUIHFQNSIVZRBY-UHFFFAOYSA-N
XLogP2.37
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate
CID 58412987
4-(3-chlorophenyl)-N-[(1S)-1-cyclopropylethyl]piperazine-1-carboxamide
CID 41355861
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
4-(3-chlorophenyl)-N-[(1S)-1-pyridin-4-ylethyl]piperazine-1-carboxamide
CID 33433718
4-(3-chlorophenyl)-N-(methoxymethyl)piperazine-1-carboxamide
CID 110675953
N-benzhydryl-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 108867549
methyl (2S,3S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate
CID 40576416
4-(3-chlorophenyl)-N-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)piperazine-1-carboxamide
CID 53368553
4-(3-chlorophenyl)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]piperazine-1-carboxamide
CID 25336780
4-(3-aminophenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 43461737
ethyl (2R,3S)-2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723914
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate (CID 3957217) is methyl 2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)N1CCN(c2cccc(Cl)c2)CC1)C(C)C.
What is the InChIKey of methyl 2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate?
The InChIKey is QUIHFQNSIVZRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-12(2)15(16(22)24-3)19-17(23)21-9-7-20(8-10-21)14-6-4-5-13(18)11-14/h4-6,11-12,15H,7-10H2,1-3H3,(H,19,23).
What are the key properties of methyl 2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate?
methyl 2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate has a molecular weight of 353.85 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 3957217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).