methyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate

C21H34N4O2 — CID 111238067

IUPACmethyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C21H34N4O2/c1-5-22-21(23-12-7-6-11-20(26)27-4)25-15-13-24(14-16-25)19-10-8-9-17(2)18(19)3/h8-10H,5-7,11-16H2,1-4H3,(H,22,23)
InChIKeyPXTUMWCVAWLCGM-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.73
Rot. Bonds7

About methyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate

methyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate (PubChem CID 111238067) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is methyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate
PubChem CID111238067
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Namemethyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C21H34N4O2/c1-5-22-21(23-12-7-6-11-20(26)27-4)25-15-13-24(14-16-25)19-10-8-9-17(2)18(19)3/h8-10H,5-7,11-16H2,1-4H3,(H,22,23)
InChIKeyPXTUMWCVAWLCGM-UHFFFAOYSA-N
XLogP2.73
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
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'}

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Related Compounds

methyl 3-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate
CID 111238541
4-(2,3-dimethylphenyl)-N-ethyl-N'-[4-(2-methoxyethoxy)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111238420
methyl 5-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111149133
N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111238120
methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111242065
N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111238396
4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111238187
4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111238186
4-(2,3-dimethylphenyl)-N-ethyl-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111238076
methyl 5-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]pentanoate
CID 111209842
4-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111238082
3-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111238354

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate?
The IUPAC name of methyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate (CID 111238067) is methyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate.
What is the SMILES notation for methyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate?
The canonical SMILES for methyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate is CCN/C(=N\CCCCC(=O)OC)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of methyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate?
The InChIKey is PXTUMWCVAWLCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-5-22-21(23-12-7-6-11-20(26)27-4)25-15-13-24(14-16-25)19-10-8-9-17(2)18(19)3/h8-10H,5-7,11-16H2,1-4H3,(H,22,23).
What are the key properties of methyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate?
methyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate has a molecular weight of 374.53 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate is sourced from PubChem (CID 111238067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).