1-amino-3-[1-(4-bromophenyl)ethyl]-2-(3-ethoxypropyl)guanidine

C14H23BrN4O — CID 116514349

IUPAC1-amino-3-[1-(4-bromophenyl)ethyl]-2-(3-ethoxypropyl)guanidine
SMILESCCOCCC/N=C(\NN)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C14H23BrN4O/c1-3-20-10-4-9-17-14(19-16)18-11(2)12-5-7-13(15)8-6-12/h5-8,11H,3-4,9-10,16H2,1-2H3,(H2,17,18,19)
InChIKeyYESRZDHVNNCZBA-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.35
Rot. Bonds7

About 1-amino-3-[1-(4-bromophenyl)ethyl]-2-(3-ethoxypropyl)guanidine

1-amino-3-[1-(4-bromophenyl)ethyl]-2-(3-ethoxypropyl)guanidine (PubChem CID 116514349) has the molecular formula C14H23BrN4O and a molecular weight of 343.27 g/mol. Its IUPAC name is 1-amino-3-[1-(4-bromophenyl)ethyl]-2-(3-ethoxypropyl)guanidine.

Molecular Properties

Compound Name1-amino-3-[1-(4-bromophenyl)ethyl]-2-(3-ethoxypropyl)guanidine
PubChem CID116514349
Molecular FormulaC14H23BrN4O
Molecular Weight343.27 g/mol
Exact Mass342.11
IUPAC Name1-amino-3-[1-(4-bromophenyl)ethyl]-2-(3-ethoxypropyl)guanidine
SMILESCCOCCC/N=C(\NN)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C14H23BrN4O/c1-3-20-10-4-9-17-14(19-16)18-11(2)12-5-7-13(15)8-6-12/h5-8,11H,3-4,9-10,16H2,1-2H3,(H2,17,18,19)
InChIKeyYESRZDHVNNCZBA-UHFFFAOYSA-N
XLogP2.35
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-(3-ethoxypropyl)-3-[1-(4-fluorophenyl)ethyl]guanidine
CID 116513978
1-amino-2-(3-ethoxypropyl)-3-(4-phenylbutan-2-yl)guanidine
CID 116514487
2-(4-ethoxybutyl)-1-ethyl-3-(1-phenylethyl)guanidine
CID 110948324
1-amino-3-[1-(diethylamino)propan-2-yl]-2-(3-ethoxypropyl)guanidine
CID 104885036
N-[(1R)-1-(4-bromophenyl)ethyl]-2-ethoxyacetamide
CID 81359041
2-[[N-amino-N'-(3-ethoxypropyl)carbamimidoyl]amino]-N-propylpropanamide
CID 104885638
1-amino-3-(2-bromo-4,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine
CID 104887695
1-amino-3-(2,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine
CID 116512527
2-[[N-amino-N'-(3-ethoxypropyl)carbamimidoyl]amino]-N-cyclopropylpropanamide
CID 104888226
1-amino-2-(3-ethoxypropyl)-3-[1-(oxolan-3-yl)ethyl]guanidine
CID 104889055
1-amino-3-(3,4-dimethylphenyl)-2-(3-ethoxypropyl)guanidine
CID 116512602
1-amino-3-(1-cyclohexylpropyl)-2-(3-ethoxypropyl)guanidine
CID 104884008

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[1-(4-bromophenyl)ethyl]-2-(3-ethoxypropyl)guanidine?
The IUPAC name of 1-amino-3-[1-(4-bromophenyl)ethyl]-2-(3-ethoxypropyl)guanidine (CID 116514349) is 1-amino-3-[1-(4-bromophenyl)ethyl]-2-(3-ethoxypropyl)guanidine.
What is the SMILES notation for 1-amino-3-[1-(4-bromophenyl)ethyl]-2-(3-ethoxypropyl)guanidine?
The canonical SMILES for 1-amino-3-[1-(4-bromophenyl)ethyl]-2-(3-ethoxypropyl)guanidine is CCOCCC/N=C(\NN)NC(C)c1ccc(Br)cc1.
What is the InChIKey of 1-amino-3-[1-(4-bromophenyl)ethyl]-2-(3-ethoxypropyl)guanidine?
The InChIKey is YESRZDHVNNCZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O/c1-3-20-10-4-9-17-14(19-16)18-11(2)12-5-7-13(15)8-6-12/h5-8,11H,3-4,9-10,16H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-amino-3-[1-(4-bromophenyl)ethyl]-2-(3-ethoxypropyl)guanidine?
1-amino-3-[1-(4-bromophenyl)ethyl]-2-(3-ethoxypropyl)guanidine has a molecular weight of 343.27 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[1-(4-bromophenyl)ethyl]-2-(3-ethoxypropyl)guanidine is sourced from PubChem (CID 116514349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).