3-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide

C18H31IN4O2 — CID 111274742

IUPAC3-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N\C)N(C)Cc1ccc(OCC)cc1.I
InChIInChI=1S/C18H30N4O2.HI/c1-5-12-20-17(23)11-13-21-18(19-3)22(4)14-15-7-9-16(10-8-15)24-6-2;/h7-10H,5-6,11-14H2,1-4H3,(H,19,21)(H,20,23);1H
InChIKeyBLRRRVFYHPOJQD-UHFFFAOYSA-N
MW462.38 g/mol
LogP2.63
Rot. Bonds9

About 3-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide

3-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide (PubChem CID 111274742) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is 3-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
PubChem CID111274742
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC Name3-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N\C)N(C)Cc1ccc(OCC)cc1.I
InChIInChI=1S/C18H30N4O2.HI/c1-5-12-20-17(23)11-13-21-18(19-3)22(4)14-15-7-9-16(10-8-15)24-6-2;/h7-10H,5-6,11-14H2,1-4H3,(H,19,21)(H,20,23);1H
InChIKeyBLRRRVFYHPOJQD-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-propylacetamide;hydroiodide
CID 111275416
N-[2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111275004
N-[2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111274632
3-(2-butoxyethyl)-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111275065
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111275200
2-[4-[2-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111275449
3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide
CID 111285185
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111514016
1-[(4-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
CID 111275109
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111274781
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111274756
3-[3-(benzenesulfonyl)propyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111275472

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide (CID 111274742) is 3-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide is CCCNC(=O)CCN/C(=N\C)N(C)Cc1ccc(OCC)cc1.I.
What is the InChIKey of 3-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The InChIKey is BLRRRVFYHPOJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-5-12-20-17(23)11-13-21-18(19-3)22(4)14-15-7-9-16(10-8-15)24-6-2;/h7-10H,5-6,11-14H2,1-4H3,(H,19,21)(H,20,23);1H.
What are the key properties of 3-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
3-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide;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 3-[[N-[(4-ethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide is sourced from PubChem (CID 111274742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).