methyl 5-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate

C21H34N4O3 — CID 111018211

IUPACmethyl 5-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate
SMILESCCCN1CCC(N/C(=N/Cc2ccc(OC)c(C(=O)OC)c2)NCC)CC1
InChIInChI=1S/C21H34N4O3/c1-5-11-25-12-9-17(10-13-25)24-21(22-6-2)23-15-16-7-8-19(27-3)18(14-16)20(26)28-4/h7-8,14,17H,5-6,9-13,15H2,1-4H3,(H2,22,23,24)
InChIKeyFPHNMEASDXLHCL-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.41
Rot. Bonds8

About methyl 5-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate

methyl 5-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate (PubChem CID 111018211) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate
PubChem CID111018211
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Namemethyl 5-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate
SMILESCCCN1CCC(N/C(=N/Cc2ccc(OC)c(C(=O)OC)c2)NCC)CC1
InChIInChI=1S/C21H34N4O3/c1-5-11-25-12-9-17(10-13-25)24-21(22-6-2)23-15-16-7-8-19(27-3)18(14-16)20(26)28-4/h7-8,14,17H,5-6,9-13,15H2,1-4H3,(H2,22,23,24)
InChIKeyFPHNMEASDXLHCL-UHFFFAOYSA-N
XLogP2.41
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 5-[[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111318509
1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017660
methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111530379
methyl 5-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111961773
methyl 5-[[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111920800
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017119
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017118
2-[4-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111992757
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017023
1-ethyl-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780352
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111991686
1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019975

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate (CID 111018211) is methyl 5-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate is CCCN1CCC(N/C(=N/Cc2ccc(OC)c(C(=O)OC)c2)NCC)CC1.
What is the InChIKey of methyl 5-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate?
The InChIKey is FPHNMEASDXLHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-5-11-25-12-9-17(10-13-25)24-21(22-6-2)23-15-16-7-8-19(27-3)18(14-16)20(26)28-4/h7-8,14,17H,5-6,9-13,15H2,1-4H3,(H2,22,23,24).
What are the key properties of methyl 5-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate has a molecular weight of 390.53 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 111018211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).