3-[[N'-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide

C17H26Cl2N4O2 — CID 109492351

IUPAC3-[[N'-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N/CC(O)c1cc(Cl)cc(Cl)c1)NCC
InChIInChI=1S/C17H26Cl2N4O2/c1-3-6-21-16(25)5-7-22-17(20-4-2)23-11-15(24)12-8-13(18)10-14(19)9-12/h8-10,15,24H,3-7,11H2,1-2H3,(H,21,25)(H2,20,22,23)
InChIKeyISHPHBHOIGHZQH-UHFFFAOYSA-N
MW389.33 g/mol
LogP2.50
Rot. Bonds9

About 3-[[N'-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide

3-[[N'-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide (PubChem CID 109492351) has the molecular formula C17H26Cl2N4O2 and a molecular weight of 389.33 g/mol. Its IUPAC name is 3-[[N'-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[[N'-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide
PubChem CID109492351
Molecular FormulaC17H26Cl2N4O2
Molecular Weight389.33 g/mol
Exact Mass388.14
IUPAC Name3-[[N'-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N/CC(O)c1cc(Cl)cc(Cl)c1)NCC
InChIInChI=1S/C17H26Cl2N4O2/c1-3-6-21-16(25)5-7-22-17(20-4-2)23-11-15(24)12-8-13(18)10-14(19)9-12/h8-10,15,24H,3-7,11H2,1-2H3,(H,21,25)(H2,20,22,23)
InChIKeyISHPHBHOIGHZQH-UHFFFAOYSA-N
XLogP2.50
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

1-(2-tert-butylsulfinylethyl)-2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 109492368
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 109492554
3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]-N-propylpropanamide
CID 111342445
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(5-methoxypentyl)guanidine;hydroiodide
CID 109492306
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109492802
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 109492816
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109492399
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 109492197
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 109492515
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-propylguanidine;hydroiodide
CID 111228170
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-pyridin-3-yloxyethyl)guanidine
CID 109492792
3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide
CID 111150008

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide?
The IUPAC name of 3-[[N'-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide (CID 109492351) is 3-[[N'-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide.
What is the SMILES notation for 3-[[N'-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide?
The canonical SMILES for 3-[[N'-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide is CCCNC(=O)CCN/C(=N/CC(O)c1cc(Cl)cc(Cl)c1)NCC.
What is the InChIKey of 3-[[N'-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide?
The InChIKey is ISHPHBHOIGHZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2N4O2/c1-3-6-21-16(25)5-7-22-17(20-4-2)23-11-15(24)12-8-13(18)10-14(19)9-12/h8-10,15,24H,3-7,11H2,1-2H3,(H,21,25)(H2,20,22,23).
What are the key properties of 3-[[N'-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide?
3-[[N'-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide has a molecular weight of 389.33 g/mol, XLogP of 2.50, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide is sourced from PubChem (CID 109492351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).