1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine

C16H28N4O — CID 110975205

IUPAC1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
SMILESC/N=C(\NCCCOC)NCc1cccc(CN(C)C)c1
InChIInChI=1S/C16H28N4O/c1-17-16(18-9-6-10-21-4)19-12-14-7-5-8-15(11-14)13-20(2)3/h5,7-8,11H,6,9-10,12-13H2,1-4H3,(H2,17,18,19)
InChIKeyYVRTXFCQECHMFY-UHFFFAOYSA-N
MW292.43 g/mol
LogP1.45
Rot. Bonds8

About 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine

1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine (PubChem CID 110975205) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
PubChem CID110975205
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
SMILESC/N=C(\NCCCOC)NCc1cccc(CN(C)C)c1
InChIInChI=1S/C16H28N4O/c1-17-16(18-9-6-10-21-4)19-12-14-7-5-8-15(11-14)13-20(2)3/h5,7-8,11H,6,9-10,12-13H2,1-4H3,(H2,17,18,19)
InChIKeyYVRTXFCQECHMFY-UHFFFAOYSA-N
XLogP1.45
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.45
H-Bond Donors ≤ 52
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-(cyclopropylmethoxy)propyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111390660
1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976727
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110973110
1-(3-methoxypropyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110973519
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398525
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111182542
1-[[3-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650966
1-[[3-(dimethylamino)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406992
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941949
2-[3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 110973106
1-(3-methoxypropyl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine
CID 110973103
3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110973978

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine?
The IUPAC name of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine (CID 110975205) is 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine is C/N=C(\NCCCOC)NCc1cccc(CN(C)C)c1.
What is the InChIKey of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine?
The InChIKey is YVRTXFCQECHMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-17-16(18-9-6-10-21-4)19-12-14-7-5-8-15(11-14)13-20(2)3/h5,7-8,11H,6,9-10,12-13H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine?
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine has a molecular weight of 292.43 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine is sourced from PubChem (CID 110975205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).