3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-propylbenzamide

C25H36N4O3 — CID 109491243

IUPAC3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(\NCC)NCC(O)c2cccc(OC(C)C)c2)c1
InChIInChI=1S/C25H36N4O3/c1-5-13-27-24(31)21-11-7-9-19(14-21)16-28-25(26-6-2)29-17-23(30)20-10-8-12-22(15-20)32-18(3)4/h7-12,14-15,18,23,30H,5-6,13,16-17H2,1-4H3,(H,27,31)(H2,26,28,29)
InChIKeyDGYAPGRYHRBWQM-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.40
Rot. Bonds11

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

3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-propylbenzamide (PubChem CID 109491243) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-propylbenzamide
PubChem CID109491243
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(\NCC)NCC(O)c2cccc(OC(C)C)c2)c1
InChIInChI=1S/C25H36N4O3/c1-5-13-27-24(31)21-11-7-9-19(14-21)16-28-25(26-6-2)29-17-23(30)20-10-8-12-22(15-20)32-18(3)4/h7-12,14-15,18,23,30H,5-6,13,16-17H2,1-4H3,(H,27,31)(H2,26,28,29)
InChIKeyDGYAPGRYHRBWQM-UHFFFAOYSA-N
XLogP3.40
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111179415
4-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109491402
3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111343259
N-[3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]phenyl]butanamide
CID 109491584
1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 109491099
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491887
methyl 5-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 109492011
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491471
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491231
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491117
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491699
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 3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-propylbenzamide (CID 109491243) is 3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(C/N=C(\NCC)NCC(O)c2cccc(OC(C)C)c2)c1.
What is the InChIKey of 3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-propylbenzamide?
The InChIKey is DGYAPGRYHRBWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-5-13-27-24(31)21-11-7-9-19(14-21)16-28-25(26-6-2)29-17-23(30)20-10-8-12-22(15-20)32-18(3)4/h7-12,14-15,18,23,30H,5-6,13,16-17H2,1-4H3,(H,27,31)(H2,26,28,29).
What are the key properties of 3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-propylbenzamide?
3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-propylbenzamide has a molecular weight of 440.59 g/mol, XLogP of 3.40, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]amino]methylidene]amino]methyl]-N-propylbenzamide is sourced from PubChem (CID 109491243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).