methyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate

C17H34N4O2 — CID 111316336

IUPACmethyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)NC1CCN(C(C)C)CC1
InChIInChI=1S/C17H34N4O2/c1-5-18-17(19-11-7-6-8-16(22)23-4)20-15-9-12-21(13-10-15)14(2)3/h14-15H,5-13H2,1-4H3,(H2,18,19,20)
InChIKeyHWWQRELGZBVRKA-UHFFFAOYSA-N
MW326.49 g/mol
LogP1.76
Rot. Bonds8

About methyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate

methyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate (PubChem CID 111316336) has the molecular formula C17H34N4O2 and a molecular weight of 326.49 g/mol. Its IUPAC name is methyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate
PubChem CID111316336
Molecular FormulaC17H34N4O2
Molecular Weight326.49 g/mol
Exact Mass326.27
IUPAC Namemethyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)NC1CCN(C(C)C)CC1
InChIInChI=1S/C17H34N4O2/c1-5-18-17(19-11-7-6-8-16(22)23-4)20-15-9-12-21(13-10-15)14(2)3/h14-15H,5-13H2,1-4H3,(H2,18,19,20)
InChIKeyHWWQRELGZBVRKA-UHFFFAOYSA-N
XLogP1.76
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze methyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide
CID 111017678
methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 110958462
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-propylguanidine
CID 111318542
1-ethyl-2-(2-methylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316870
3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111318283
N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]acetamide;hydroiodide
CID 111318903
2-[3-(diethylamino)propyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318884
1-ethyl-2-(2-ethylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318278
methyl 5-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]pentanoate
CID 111925155
methyl 5-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111143203
2-(3-cyclohexyloxypropyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318972
2-(2-ethoxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318357

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate?
The IUPAC name of methyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate (CID 111316336) is methyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate.
What is the SMILES notation for methyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate?
The canonical SMILES for methyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate is CCN/C(=N\CCCCC(=O)OC)NC1CCN(C(C)C)CC1.
What is the InChIKey of methyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate?
The InChIKey is HWWQRELGZBVRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2/c1-5-18-17(19-11-7-6-8-16(22)23-4)20-15-9-12-21(13-10-15)14(2)3/h14-15H,5-13H2,1-4H3,(H2,18,19,20).
What are the key properties of methyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate?
methyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate has a molecular weight of 326.49 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate is sourced from PubChem (CID 111316336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).