1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

C18H32N4O — CID 111400637

IUPAC1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(/NCCCNc1ccccc1)NCCCOCC(C)C
InChIInChI=1S/C18H32N4O/c1-16(2)15-23-14-8-13-22-18(19-3)21-12-7-11-20-17-9-5-4-6-10-17/h4-6,9-10,16,20H,7-8,11-15H2,1-3H3,(H2,19,21,22)
InChIKeyBWNOCKDTYCHZHC-UHFFFAOYSA-N
MW320.48 g/mol
LogP2.72
Rot. Bonds11

About 1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111400637) has the molecular formula C18H32N4O and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111400637
Molecular FormulaC18H32N4O
Molecular Weight320.48 g/mol
Exact Mass320.26
IUPAC Name1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESC/N=C(/NCCCNc1ccccc1)NCCCOCC(C)C
InChIInChI=1S/C18H32N4O/c1-16(2)15-23-14-8-13-22-18(19-3)21-12-7-11-20-17-9-5-4-6-10-17/h4-6,9-10,16,20H,7-8,11-15H2,1-3H3,(H2,19,21,22)
InChIKeyBWNOCKDTYCHZHC-UHFFFAOYSA-N
XLogP2.72
TPSA57.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945989
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111400411
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111400396
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(3-phenylpropyl)guanidine
CID 111199726
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111401648
1-(3-anilinopropyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001106
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine
CID 111225563
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402325
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620959
1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401350
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111601756
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111503624

Frequently Asked Questions

What is the IUPAC name of 1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111400637) is 1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is C/N=C(/NCCCNc1ccccc1)NCCCOCC(C)C.
What is the InChIKey of 1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is BWNOCKDTYCHZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O/c1-16(2)15-23-14-8-13-22-18(19-3)21-12-7-11-20-17-9-5-4-6-10-17/h4-6,9-10,16,20H,7-8,11-15H2,1-3H3,(H2,19,21,22).
What are the key properties of 1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 320.48 g/mol, XLogP of 2.72, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-anilinopropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111400637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).