propan-2-yl 3-[[anilino(piperidin-1-yl)methylidene]amino]propanoate

C18H27N3O2 — CID 111037118

IUPACpropan-2-yl 3-[[anilino(piperidin-1-yl)methylidene]amino]propanoate
SMILESCC(C)OC(=O)CC/N=C(/Nc1ccccc1)N1CCCCC1
InChIInChI=1S/C18H27N3O2/c1-15(2)23-17(22)11-12-19-18(21-13-7-4-8-14-21)20-16-9-5-3-6-10-16/h3,5-6,9-10,15H,4,7-8,11-14H2,1-2H3,(H,19,20)
InChIKeyFNRKVMUKDPWUGH-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.28
Rot. Bonds5

About propan-2-yl 3-[[anilino(piperidin-1-yl)methylidene]amino]propanoate

propan-2-yl 3-[[anilino(piperidin-1-yl)methylidene]amino]propanoate (PubChem CID 111037118) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is propan-2-yl 3-[[anilino(piperidin-1-yl)methylidene]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[anilino(piperidin-1-yl)methylidene]amino]propanoate
PubChem CID111037118
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Namepropan-2-yl 3-[[anilino(piperidin-1-yl)methylidene]amino]propanoate
SMILESCC(C)OC(=O)CC/N=C(/Nc1ccccc1)N1CCCCC1
InChIInChI=1S/C18H27N3O2/c1-15(2)23-17(22)11-12-19-18(21-13-7-4-8-14-21)20-16-9-5-3-6-10-16/h3,5-6,9-10,15H,4,7-8,11-14H2,1-2H3,(H,19,20)
InChIKeyFNRKVMUKDPWUGH-UHFFFAOYSA-N
XLogP3.28
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-N'-(4-pyrrolidin-1-ylbutyl)piperidine-1-carboximidamide;hydroiodide
CID 111059786
2-[[anilino(piperidin-1-yl)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111032085
N'-(2-ethyl-2-hydroxybutyl)-N-phenylpiperidine-1-carboximidamide
CID 111089079
N'-[3-(2-hydroxyethoxy)propyl]-N-phenylpiperidine-1-carboximidamide
CID 110018572
2-[[anilino(piperidin-1-yl)methylidene]amino]-N-tert-butylacetamide
CID 111034583
N'-[2-(benzenesulfonyl)ethyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide
CID 119119073
N'-[2-(4-ethylpiperazin-1-yl)ethyl]-N-phenylpiperidine-1-carboximidamide;hydroiodide
CID 111057213
N-[3-[[anilino(piperidin-1-yl)methylidene]amino]propyl]benzamide;hydroiodide
CID 111094094
N'-benzyl-N-phenylpyrrolidine-1-carboximidamide
CID 12889972
2-[[anilino(piperidin-1-yl)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111032173
3-[[anilino(piperidin-1-yl)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111072594
N'-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-N-phenylpiperidine-1-carboximidamide
CID 119147661

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[anilino(piperidin-1-yl)methylidene]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[anilino(piperidin-1-yl)methylidene]amino]propanoate (CID 111037118) is propan-2-yl 3-[[anilino(piperidin-1-yl)methylidene]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[anilino(piperidin-1-yl)methylidene]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[anilino(piperidin-1-yl)methylidene]amino]propanoate is CC(C)OC(=O)CC/N=C(/Nc1ccccc1)N1CCCCC1.
What is the InChIKey of propan-2-yl 3-[[anilino(piperidin-1-yl)methylidene]amino]propanoate?
The InChIKey is FNRKVMUKDPWUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-15(2)23-17(22)11-12-19-18(21-13-7-4-8-14-21)20-16-9-5-3-6-10-16/h3,5-6,9-10,15H,4,7-8,11-14H2,1-2H3,(H,19,20).
What are the key properties of propan-2-yl 3-[[anilino(piperidin-1-yl)methylidene]amino]propanoate?
propan-2-yl 3-[[anilino(piperidin-1-yl)methylidene]amino]propanoate has a molecular weight of 317.43 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[anilino(piperidin-1-yl)methylidene]amino]propanoate is sourced from PubChem (CID 111037118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).