3-amino-1-[(4-chlorophenyl)methyl]-2-(3-ethoxypropyl)-1-methylguanidine

C14H23ClN4O — CID 116514718

IUPAC3-amino-1-[(4-chlorophenyl)methyl]-2-(3-ethoxypropyl)-1-methylguanidine
SMILESCCOCCC/N=C(\NN)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H23ClN4O/c1-3-20-10-4-9-17-14(18-16)19(2)11-12-5-7-13(15)8-6-12/h5-8H,3-4,9-11,16H2,1-2H3,(H,17,18)
InChIKeyPLELHFBCYQQESD-UHFFFAOYSA-N
MW298.82 g/mol
LogP2.02
Rot. Bonds7

About 3-amino-1-[(4-chlorophenyl)methyl]-2-(3-ethoxypropyl)-1-methylguanidine

3-amino-1-[(4-chlorophenyl)methyl]-2-(3-ethoxypropyl)-1-methylguanidine (PubChem CID 116514718) has the molecular formula C14H23ClN4O and a molecular weight of 298.82 g/mol. Its IUPAC name is 3-amino-1-[(4-chlorophenyl)methyl]-2-(3-ethoxypropyl)-1-methylguanidine.

Molecular Properties

Compound Name3-amino-1-[(4-chlorophenyl)methyl]-2-(3-ethoxypropyl)-1-methylguanidine
PubChem CID116514718
Molecular FormulaC14H23ClN4O
Molecular Weight298.82 g/mol
Exact Mass298.16
IUPAC Name3-amino-1-[(4-chlorophenyl)methyl]-2-(3-ethoxypropyl)-1-methylguanidine
SMILESCCOCCC/N=C(\NN)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H23ClN4O/c1-3-20-10-4-9-17-14(18-16)19(2)11-12-5-7-13(15)8-6-12/h5-8H,3-4,9-11,16H2,1-2H3,(H,17,18)
InChIKeyPLELHFBCYQQESD-UHFFFAOYSA-N
XLogP2.02
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 52.02
H-Bond Donors ≤ 52
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

3-amino-2-(3-ethoxypropyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 116513039
3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 116514540
3-amino-2-(3-ethoxypropyl)-1-methyl-1-propylguanidine
CID 104883516
3-amino-1-benzyl-2-(3-methoxypropyl)-1-methylguanidine
CID 116512961
3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1,3-thiazol-4-ylmethyl)guanidine
CID 104884465
3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine
CID 104883670
3-amino-1-(2,2-dimethylpropyl)-2-(3-ethoxypropyl)-1-methylguanidine
CID 104885234
3-amino-2-(3-ethoxypropyl)-1,1-dipropylguanidine
CID 104883379
3-amino-2-(3-ethoxypropyl)-1-(4-fluorophenyl)-1-methylguanidine
CID 116514002
1-[2-(4-chlorophenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111024774
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide
CID 111293672
3-amino-1-[(4-chlorophenyl)methyl]-1-methyl-2-phenylguanidine
CID 116514725

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(4-chlorophenyl)methyl]-2-(3-ethoxypropyl)-1-methylguanidine?
The IUPAC name of 3-amino-1-[(4-chlorophenyl)methyl]-2-(3-ethoxypropyl)-1-methylguanidine (CID 116514718) is 3-amino-1-[(4-chlorophenyl)methyl]-2-(3-ethoxypropyl)-1-methylguanidine.
What is the SMILES notation for 3-amino-1-[(4-chlorophenyl)methyl]-2-(3-ethoxypropyl)-1-methylguanidine?
The canonical SMILES for 3-amino-1-[(4-chlorophenyl)methyl]-2-(3-ethoxypropyl)-1-methylguanidine is CCOCCC/N=C(\NN)N(C)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-amino-1-[(4-chlorophenyl)methyl]-2-(3-ethoxypropyl)-1-methylguanidine?
The InChIKey is PLELHFBCYQQESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O/c1-3-20-10-4-9-17-14(18-16)19(2)11-12-5-7-13(15)8-6-12/h5-8H,3-4,9-11,16H2,1-2H3,(H,17,18).
What are the key properties of 3-amino-1-[(4-chlorophenyl)methyl]-2-(3-ethoxypropyl)-1-methylguanidine?
3-amino-1-[(4-chlorophenyl)methyl]-2-(3-ethoxypropyl)-1-methylguanidine has a molecular weight of 298.82 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(4-chlorophenyl)methyl]-2-(3-ethoxypropyl)-1-methylguanidine is sourced from PubChem (CID 116514718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).