N-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide

C22H31IN4O2 — CID 111169397

IUPACN-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NCc1ccccc1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C22H30N4O2.HI/c1-3-23-22(24-15-13-18-9-11-20(28-2)12-10-18)25-16-14-21(27)26-17-19-7-5-4-6-8-19;/h4-12H,3,13-17H2,1-2H3,(H,26,27)(H2,23,24,25);1H
InChIKeyKSNJLYBODNLLRI-UHFFFAOYSA-N
MW510.42 g/mol
LogP3.12
Rot. Bonds10

About N-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide

N-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide (PubChem CID 111169397) has the molecular formula C22H31IN4O2 and a molecular weight of 510.42 g/mol. Its IUPAC name is N-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
PubChem CID111169397
Molecular FormulaC22H31IN4O2
Molecular Weight510.42 g/mol
Exact Mass510.15
IUPAC NameN-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NCc1ccccc1)NCCc1ccc(OC)cc1.I
InChIInChI=1S/C22H30N4O2.HI/c1-3-23-22(24-15-13-18-9-11-20(28-2)12-10-18)25-16-14-21(27)26-17-19-7-5-4-6-8-19;/h4-12H,3,13-17H2,1-2H3,(H,26,27)(H2,23,24,25);1H
InChIKeyKSNJLYBODNLLRI-UHFFFAOYSA-N
XLogP3.12
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111136344
2-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111136345
3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N-propylpropanamide;hydroiodide
CID 111169601
methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111169755
N-benzyl-3-[bis(ethylamino)methylideneamino]propanamide
CID 110916950
2-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111197017
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528
N-cyclohexyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111170017
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111169985
N-benzyl-2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111169651
2-[[ethylamino-[2-(4-methoxyphenoxy)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111410584
N-cyclohexyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide
CID 111170018

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide (CID 111169397) is N-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)NCc1ccccc1)NCCc1ccc(OC)cc1.I.
What is the InChIKey of N-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide?
The InChIKey is KSNJLYBODNLLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.HI/c1-3-23-22(24-15-13-18-9-11-20(28-2)12-10-18)25-16-14-21(27)26-17-19-7-5-4-6-8-19;/h4-12H,3,13-17H2,1-2H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of N-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide?
N-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 111169397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).