methyl 2-[(2-amino-2-oxoethyl)-piperidin-4-ylamino]benzoate

C15H21N3O3 — CID 70202731

IUPACmethyl 2-[(2-amino-2-oxoethyl)-piperidin-4-ylamino]benzoate
SMILESCOC(=O)c1ccccc1N(CC(N)=O)C1CCNCC1
InChIInChI=1S/C15H21N3O3/c1-21-15(20)12-4-2-3-5-13(12)18(10-14(16)19)11-6-8-17-9-7-11/h2-5,11,17H,6-10H2,1H3,(H2,16,19)
InChIKeySOFIAZNGPRQPKP-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.52
Rot. Bonds5

About methyl 2-[(2-amino-2-oxoethyl)-piperidin-4-ylamino]benzoate

methyl 2-[(2-amino-2-oxoethyl)-piperidin-4-ylamino]benzoate (PubChem CID 70202731) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 2-[(2-amino-2-oxoethyl)-piperidin-4-ylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-2-oxoethyl)-piperidin-4-ylamino]benzoate
PubChem CID70202731
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Namemethyl 2-[(2-amino-2-oxoethyl)-piperidin-4-ylamino]benzoate
SMILESCOC(=O)c1ccccc1N(CC(N)=O)C1CCNCC1
InChIInChI=1S/C15H21N3O3/c1-21-15(20)12-4-2-3-5-13(12)18(10-14(16)19)11-6-8-17-9-7-11/h2-5,11,17H,6-10H2,1H3,(H2,16,19)
InChIKeySOFIAZNGPRQPKP-UHFFFAOYSA-N
XLogP0.52
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[methyl(pyrrolidin-3-ylmethyl)amino]benzoate
CID 117028824
methyl 2-[methyl(2-oxopropyl)amino]benzoate
CID 117029506
2-[propyl(pyrrolidin-3-yl)amino]benzamide
CID 63304357
2-(2-cyano-N-pyrrolidin-3-ylanilino)acetamide
CID 70202184
1-(N-piperidin-4-ylanilino)propan-2-one
CID 15358
N-(2-amino-2-oxoethyl)-N-piperidin-4-ylbenzamide
CID 60802269
methyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate
CID 115545965
methyl 2-[[ethyl(piperidin-4-yl)amino]methyl]furan-3-carboxylate
CID 60807301
methyl 2-[(4-hydroxycyclohexyl)-methylamino]benzoate
CID 117029658
(E)-N-(2-amino-2-oxoethyl)-3-phenyl-N-piperidin-4-ylprop-2-enamide
CID 60799814
methyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate
CID 106699120
methyl 5-chloro-2-methyl-3-[piperidin-4-yl(prop-2-enyl)amino]benzoate
CID 89095817

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-2-oxoethyl)-piperidin-4-ylamino]benzoate?
The IUPAC name of methyl 2-[(2-amino-2-oxoethyl)-piperidin-4-ylamino]benzoate (CID 70202731) is methyl 2-[(2-amino-2-oxoethyl)-piperidin-4-ylamino]benzoate.
What is the SMILES notation for methyl 2-[(2-amino-2-oxoethyl)-piperidin-4-ylamino]benzoate?
The canonical SMILES for methyl 2-[(2-amino-2-oxoethyl)-piperidin-4-ylamino]benzoate is COC(=O)c1ccccc1N(CC(N)=O)C1CCNCC1.
What is the InChIKey of methyl 2-[(2-amino-2-oxoethyl)-piperidin-4-ylamino]benzoate?
The InChIKey is SOFIAZNGPRQPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-21-15(20)12-4-2-3-5-13(12)18(10-14(16)19)11-6-8-17-9-7-11/h2-5,11,17H,6-10H2,1H3,(H2,16,19).
What are the key properties of methyl 2-[(2-amino-2-oxoethyl)-piperidin-4-ylamino]benzoate?
methyl 2-[(2-amino-2-oxoethyl)-piperidin-4-ylamino]benzoate has a molecular weight of 291.35 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-2-oxoethyl)-piperidin-4-ylamino]benzoate is sourced from PubChem (CID 70202731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).