N-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide

C22H31IN4O3 — CID 111272396

IUPACN-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1cccc(OC)c1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C22H30N4O3.HI/c1-5-23-22(26(2)16-17-9-11-19(28-3)12-10-17)25-14-13-24-21(27)18-7-6-8-20(15-18)29-4;/h6-12,15H,5,13-14,16H2,1-4H3,(H,23,25)(H,24,27);1H
InChIKeyMMSIXFWJHUFMOE-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.15
Rot. Bonds9

About N-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide

N-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide (PubChem CID 111272396) has the molecular formula C22H31IN4O3 and a molecular weight of 526.42 g/mol. Its IUPAC name is N-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
PubChem CID111272396
Molecular FormulaC22H31IN4O3
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC NameN-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1cccc(OC)c1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C22H30N4O3.HI/c1-5-23-22(26(2)16-17-9-11-19(28-3)12-10-17)25-14-13-24-21(27)18-7-6-8-20(15-18)29-4;/h6-12,15H,5,13-14,16H2,1-4H3,(H,23,25)(H,24,27);1H
InChIKeyMMSIXFWJHUFMOE-UHFFFAOYSA-N
XLogP3.15
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111288398
N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111158408
N-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-4-hydroxybenzamide
CID 111271583
N-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]-3-methoxybenzamide
CID 109496462
3-[[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111271375
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111272526
2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111271274
N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111282192
N-[2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]ethyl]-4-methoxybenzamide
CID 111273291
methyl 5-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]pentanoate;hydroiodide
CID 111271258
methyl 7-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]heptanoate;hydroiodide
CID 111271736
2-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 110950631

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide (CID 111272396) is N-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1cccc(OC)c1)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of N-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The InChIKey is MMSIXFWJHUFMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3.HI/c1-5-23-22(26(2)16-17-9-11-19(28-3)12-10-17)25-14-13-24-21(27)18-7-6-8-20(15-18)29-4;/h6-12,15H,5,13-14,16H2,1-4H3,(H,23,25)(H,24,27);1H.
What are the key properties of N-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide?
N-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide is sourced from PubChem (CID 111272396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).