2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide

C18H31IN4O2 — CID 111275416

IUPAC2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)C/N=C(\NCC)N(C)Cc1ccc(OCC)cc1.I
InChIInChI=1S/C18H30N4O2.HI/c1-5-12-20-17(23)13-21-18(19-6-2)22(4)14-15-8-10-16(11-9-15)24-7-3;/h8-11H,5-7,12-14H2,1-4H3,(H,19,21)(H,20,23);1H
InChIKeyAKJMPKKIKYUUCN-UHFFFAOYSA-N
MW462.38 g/mol
LogP2.63
Rot. Bonds9

About 2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide

2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide (PubChem CID 111275416) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is 2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
PubChem CID111275416
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC Name2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)C/N=C(\NCC)N(C)Cc1ccc(OCC)cc1.I
InChIInChI=1S/C18H30N4O2.HI/c1-5-12-20-17(23)13-21-18(19-6-2)22(4)14-15-8-10-16(11-9-15)24-7-3;/h8-11H,5-7,12-14H2,1-4H3,(H,19,21)(H,20,23);1H
InChIKeyAKJMPKKIKYUUCN-UHFFFAOYSA-N
XLogP2.63
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
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-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111275303
3-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111274742
4-[[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111275206
2-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111306373
2-[[[(4-ethoxyphenyl)methyl-methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111541724
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine
CID 111275625
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111274738
2-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 110950631
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111275154
ethyl 4-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butanoate
CID 111275379
2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111288062
2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111282364

Frequently Asked Questions

What is the IUPAC name of 2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide?
The IUPAC name of 2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide (CID 111275416) is 2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide is CCCNC(=O)C/N=C(\NCC)N(C)Cc1ccc(OCC)cc1.I.
What is the InChIKey of 2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide?
The InChIKey is AKJMPKKIKYUUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-5-12-20-17(23)13-21-18(19-6-2)22(4)14-15-8-10-16(11-9-15)24-7-3;/h8-11H,5-7,12-14H2,1-4H3,(H,19,21)(H,20,23);1H.
What are the key properties of 2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide?
2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide is sourced from PubChem (CID 111275416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).