methyl 5-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methoxybenzoate

C24H33N3O5 — CID 109492011

IUPACmethyl 5-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methoxybenzoate
SMILESCCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NCC(O)c1cccc(OC(C)C)c1
InChIInChI=1S/C24H33N3O5/c1-6-25-24(26-14-17-10-11-22(30-4)20(12-17)23(29)31-5)27-15-21(28)18-8-7-9-19(13-18)32-16(2)3/h7-13,16,21,28H,6,14-15H2,1-5H3,(H2,25,26,27)
InChIKeyRBSQVZDQBUJNEC-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.06
Rot. Bonds10

About methyl 5-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methoxybenzoate

methyl 5-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methoxybenzoate (PubChem CID 109492011) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is methyl 5-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methoxybenzoate
PubChem CID109492011
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Namemethyl 5-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methoxybenzoate
SMILESCCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NCC(O)c1cccc(OC(C)C)c1
InChIInChI=1S/C24H33N3O5/c1-6-25-24(26-14-17-10-11-22(30-4)20(12-17)23(29)31-5)27-15-21(28)18-8-7-9-19(13-18)32-16(2)3/h7-13,16,21,28H,6,14-15H2,1-5H3,(H2,25,26,27)
InChIKeyRBSQVZDQBUJNEC-UHFFFAOYSA-N
XLogP3.06
TPSA101.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491887
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491117
methyl 5-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111180952
1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 109491099
4-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109491402
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491699
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491231
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491471
3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-propylbenzamide
CID 109491243
N-[3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]phenyl]butanamide
CID 109491584
methyl 5-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111001437
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491058

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methoxybenzoate (CID 109492011) is methyl 5-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methoxybenzoate is CCN/C(=N\Cc1ccc(OC)c(C(=O)OC)c1)NCC(O)c1cccc(OC(C)C)c1.
What is the InChIKey of methyl 5-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methoxybenzoate?
The InChIKey is RBSQVZDQBUJNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-6-25-24(26-14-17-10-11-22(30-4)20(12-17)23(29)31-5)27-15-21(28)18-8-7-9-19(13-18)32-16(2)3/h7-13,16,21,28H,6,14-15H2,1-5H3,(H2,25,26,27).
What are the key properties of methyl 5-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methoxybenzoate?
methyl 5-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methoxybenzoate has a molecular weight of 443.54 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 109492011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).