methyl 2-(3-aminoprop-1-ynyl)-4-(piperidine-4-carbonylamino)benzoate

C17H21N3O3 — CID 168938767

IUPACmethyl 2-(3-aminoprop-1-ynyl)-4-(piperidine-4-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCNCC2)cc1C#CCN
InChIInChI=1S/C17H21N3O3/c1-23-17(22)15-5-4-14(11-13(15)3-2-8-18)20-16(21)12-6-9-19-10-7-12/h4-5,11-12,19H,6-10,18H2,1H3,(H,20,21)
InChIKeyYZTLAXDITPQDOQ-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.72
Rot. Bonds3

About methyl 2-(3-aminoprop-1-ynyl)-4-(piperidine-4-carbonylamino)benzoate

methyl 2-(3-aminoprop-1-ynyl)-4-(piperidine-4-carbonylamino)benzoate (PubChem CID 168938767) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 2-(3-aminoprop-1-ynyl)-4-(piperidine-4-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-aminoprop-1-ynyl)-4-(piperidine-4-carbonylamino)benzoate
PubChem CID168938767
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namemethyl 2-(3-aminoprop-1-ynyl)-4-(piperidine-4-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CCNCC2)cc1C#CCN
InChIInChI=1S/C17H21N3O3/c1-23-17(22)15-5-4-14(11-13(15)3-2-8-18)20-16(21)12-6-9-19-10-7-12/h4-5,11-12,19H,6-10,18H2,1H3,(H,20,21)
InChIKeyYZTLAXDITPQDOQ-UHFFFAOYSA-N
XLogP0.72
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate
CID 168938776
methyl 2-fluoro-5-(piperidine-4-carbonylamino)benzoate
CID 43707540
methyl 4-(piperidine-4-carbonylamino)benzoate
CID 61258374
methyl 2-chloro-4-(pyrrolidine-3-carbonylamino)benzoate;hydrochloride
CID 119794128
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]oxane-4-carboxamide
CID 65438048
methyl 2-(3-aminoprop-1-ynyl)-4-(2,6-diazaspiro[3.3]heptane-2-carbonyl)benzoate
CID 168938684
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-3-carboxamide
CID 114826630
methyl 4-(3-aminopropanoyloxy)-2-(3-aminoprop-1-ynyl)benzoate
CID 172548927
N-[4-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 43708676
N-[4-(4-methoxyphenyl)sulfanylphenyl]piperidine-4-carboxamide
CID 119317934
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]oxane-3-carboxamide
CID 104780879
methyl 5-amino-2-(3-aminoprop-1-ynyl)benzoate
CID 168938445

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-aminoprop-1-ynyl)-4-(piperidine-4-carbonylamino)benzoate?
The IUPAC name of methyl 2-(3-aminoprop-1-ynyl)-4-(piperidine-4-carbonylamino)benzoate (CID 168938767) is methyl 2-(3-aminoprop-1-ynyl)-4-(piperidine-4-carbonylamino)benzoate.
What is the SMILES notation for methyl 2-(3-aminoprop-1-ynyl)-4-(piperidine-4-carbonylamino)benzoate?
The canonical SMILES for methyl 2-(3-aminoprop-1-ynyl)-4-(piperidine-4-carbonylamino)benzoate is COC(=O)c1ccc(NC(=O)C2CCNCC2)cc1C#CCN.
What is the InChIKey of methyl 2-(3-aminoprop-1-ynyl)-4-(piperidine-4-carbonylamino)benzoate?
The InChIKey is YZTLAXDITPQDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-23-17(22)15-5-4-14(11-13(15)3-2-8-18)20-16(21)12-6-9-19-10-7-12/h4-5,11-12,19H,6-10,18H2,1H3,(H,20,21).
What are the key properties of methyl 2-(3-aminoprop-1-ynyl)-4-(piperidine-4-carbonylamino)benzoate?
methyl 2-(3-aminoprop-1-ynyl)-4-(piperidine-4-carbonylamino)benzoate has a molecular weight of 315.37 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-aminoprop-1-ynyl)-4-(piperidine-4-carbonylamino)benzoate is sourced from PubChem (CID 168938767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).