ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate

C19H29N3O3 — CID 113110699

IUPACethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCN(CCC(C)C)CC1
InChIInChI=1S/C19H29N3O3/c1-4-25-18(23)16-7-5-6-8-17(16)20-19(24)22-13-11-21(12-14-22)10-9-15(2)3/h5-8,15H,4,9-14H2,1-3H3,(H,20,24)
InChIKeyWMTWYBGMHKZROK-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.06
Rot. Bonds6

About ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate

ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 113110699) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID113110699
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nameethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CCN(CCC(C)C)CC1
InChIInChI=1S/C19H29N3O3/c1-4-25-18(23)16-7-5-6-8-17(16)20-19(24)22-13-11-21(12-14-22)10-9-15(2)3/h5-8,15H,4,9-14H2,1-3H3,(H,20,24)
InChIKeyWMTWYBGMHKZROK-UHFFFAOYSA-N
XLogP3.06
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113108045
ethyl 2-[[4-(2-methylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111099
ethyl 2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate
CID 108501814
ethyl 2-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104471
4-(3-methylbutyl)-N-phenylpiperazine-1-carboxamide
CID 17183789
ethyl 2-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino]benzoate
CID 50952968
ethyl 2-[[4-(1,1-dioxothiolan-3-yl)piperazine-1-carbonyl]amino]benzoate
CID 113109673
ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108961005
methyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3750382
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995538
ethyl 2-[2-(4-acetylpiperazin-1-yl)ethyl]benzoate
CID 54278341
4-(3-methylbutyl)-N-quinolin-8-ylpiperazine-1-carboxamide
CID 48782141

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate (CID 113110699) is ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)N1CCN(CCC(C)C)CC1.
What is the InChIKey of ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is WMTWYBGMHKZROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-4-25-18(23)16-7-5-6-8-17(16)20-19(24)22-13-11-21(12-14-22)10-9-15(2)3/h5-8,15H,4,9-14H2,1-3H3,(H,20,24).
What are the key properties of ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate?
ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 347.46 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 113110699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).