methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate

C20H32N4O3 — CID 111242065

IUPACmethyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H32N4O3/c1-4-21-20(22-12-6-5-7-19(25)27-3)24-15-13-23(14-16-24)17-8-10-18(26-2)11-9-17/h8-11H,4-7,12-16H2,1-3H3,(H,21,22)
InChIKeyLLKDCJDUSZMWEY-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.13
Rot. Bonds8

About methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate

methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate (PubChem CID 111242065) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate
PubChem CID111242065
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Namemethyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate
SMILESCCN/C(=N\CCCCC(=O)OC)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H32N4O3/c1-4-21-20(22-12-6-5-7-19(25)27-3)24-15-13-23(14-16-24)17-8-10-18(26-2)11-9-17/h8-11H,4-7,12-16H2,1-3H3,(H,21,22)
InChIKeyLLKDCJDUSZMWEY-UHFFFAOYSA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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

N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111242733
N'-(3-ethoxypropyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242079
N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242880
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242631
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242406
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242480
N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242577
methyl 5-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111149133
methyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate
CID 111238067
N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111243295
N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111243288
N-ethyl-4-(4-methoxyphenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111242230

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate?
The IUPAC name of methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate (CID 111242065) is methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate.
What is the SMILES notation for methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate?
The canonical SMILES for methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate is CCN/C(=N\CCCCC(=O)OC)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate?
The InChIKey is LLKDCJDUSZMWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-4-21-20(22-12-6-5-7-19(25)27-3)24-15-13-23(14-16-24)17-8-10-18(26-2)11-9-17/h8-11H,4-7,12-16H2,1-3H3,(H,21,22).
What are the key properties of methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate?
methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate has a molecular weight of 376.50 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate is sourced from PubChem (CID 111242065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).