1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine

C16H27N3O — CID 111773840

IUPAC1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
SMILESC/N=C(/NCC(C)c1cccc(C)c1)NC(C)COC
InChIInChI=1S/C16H27N3O/c1-12-7-6-8-15(9-12)13(2)10-18-16(17-4)19-14(3)11-20-5/h6-9,13-14H,10-11H2,1-5H3,(H2,17,18,19)
InChIKeyULKAJJCZDGUHIM-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.30
Rot. Bonds6

About 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine

1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine (PubChem CID 111773840) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
PubChem CID111773840
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
SMILESC/N=C(/NCC(C)c1cccc(C)c1)NC(C)COC
InChIInChI=1S/C16H27N3O/c1-12-7-6-8-15(9-12)13(2)10-18-16(17-4)19-14(3)11-20-5/h6-9,13-14H,10-11H2,1-5H3,(H2,17,18,19)
InChIKeyULKAJJCZDGUHIM-UHFFFAOYSA-N
XLogP2.30
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1-methoxypropan-2-yl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111773906
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659270
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659269
1-cyclopentyl-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111771205
1-(1-methoxypropan-2-yl)-3-methylbenzene
CID 88998801
tert-butyl N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111660130
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111659229
2,2-dimethyl-N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111660160
1-[2-(3-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111513070
2-methyl-1-[2-(3-methylphenyl)propyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111659239
2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]-N-phenylacetamide
CID 111659735
1-(1-methoxypropan-2-yl)-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine
CID 111234435

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine (CID 111773840) is 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine is C/N=C(/NCC(C)c1cccc(C)c1)NC(C)COC.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine?
The InChIKey is ULKAJJCZDGUHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-12-7-6-8-15(9-12)13(2)10-18-16(17-4)19-14(3)11-20-5/h6-9,13-14H,10-11H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine?
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine is sourced from PubChem (CID 111773840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).