ethyl 4-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]butanoate

C16H31N3O2 — CID 111154581

IUPACethyl 4-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OCC)N1CC(C)CC(C)C1
InChIInChI=1S/C16H31N3O2/c1-5-17-16(18-9-7-8-15(20)21-6-2)19-11-13(3)10-14(4)12-19/h13-14H,5-12H2,1-4H3,(H,17,18)
InChIKeyLWKMDDDXXQNFJM-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.27
Rot. Bonds6

About ethyl 4-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]butanoate

ethyl 4-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]butanoate (PubChem CID 111154581) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is ethyl 4-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]butanoate
PubChem CID111154581
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Nameethyl 4-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OCC)N1CC(C)CC(C)C1
InChIInChI=1S/C16H31N3O2/c1-5-17-16(18-9-7-8-15(20)21-6-2)19-11-13(3)10-14(4)12-19/h13-14H,5-12H2,1-4H3,(H,17,18)
InChIKeyLWKMDDDXXQNFJM-UHFFFAOYSA-N
XLogP2.27
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]butanoate
CID 111550322
3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N,N-diethylpropanamide
CID 111153753
ethyl 4-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]butanoate
CID 111723371
ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate
CID 111729715
ethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate
CID 109487441
ethyl 1-[N-ethyl-N'-(5-methoxy-5-oxopentyl)carbamimidoyl]piperidine-4-carboxylate
CID 111157515
methyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate
CID 111209842
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3,5-dimethylpiperidine-1-carboximidamide
CID 111154529
3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111154267
methyl 3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-2-methylpropanoate
CID 111153272
1-[3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111154330
ethyl 1-[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157951

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]butanoate?
The IUPAC name of ethyl 4-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]butanoate (CID 111154581) is ethyl 4-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]butanoate.
What is the SMILES notation for ethyl 4-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]butanoate?
The canonical SMILES for ethyl 4-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]butanoate is CCN/C(=N\CCCC(=O)OCC)N1CC(C)CC(C)C1.
What is the InChIKey of ethyl 4-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]butanoate?
The InChIKey is LWKMDDDXXQNFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-5-17-16(18-9-7-8-15(20)21-6-2)19-11-13(3)10-14(4)12-19/h13-14H,5-12H2,1-4H3,(H,17,18).
What are the key properties of ethyl 4-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]butanoate?
ethyl 4-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]butanoate has a molecular weight of 297.44 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]butanoate is sourced from PubChem (CID 111154581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).