1-(cyclopropylmethyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine

C17H27N3O — CID 111868638

IUPAC1-(cyclopropylmethyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
SMILESC/N=C(\NCC1CC1)NCC(C)(C)c1ccc(OC)cc1
InChIInChI=1S/C17H27N3O/c1-17(2,14-7-9-15(21-4)10-8-14)12-20-16(18-3)19-11-13-5-6-13/h7-10,13H,5-6,11-12H2,1-4H3,(H2,18,19,20)
InChIKeyXFBJFDVKTXHKKT-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.55
Rot. Bonds6

About 1-(cyclopropylmethyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine

1-(cyclopropylmethyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine (PubChem CID 111868638) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
PubChem CID111868638
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-(cyclopropylmethyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
SMILESC/N=C(\NCC1CC1)NCC(C)(C)c1ccc(OC)cc1
InChIInChI=1S/C17H27N3O/c1-17(2,14-7-9-15(21-4)10-8-14)12-20-16(18-3)19-11-13-5-6-13/h7-10,13H,5-6,11-12H2,1-4H3,(H2,18,19,20)
InChIKeyXFBJFDVKTXHKKT-UHFFFAOYSA-N
XLogP2.55
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.55
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-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180040
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111641998
N-tert-butyl-2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384357
N-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111867416
tert-butyl N-[2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884456
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
CID 111200862
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524740
1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111868661
tert-butyl N-[3-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886602
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine
CID 111533101
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615307
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705077

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine?
The IUPAC name of 1-(cyclopropylmethyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine (CID 111868638) is 1-(cyclopropylmethyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine is C/N=C(\NCC1CC1)NCC(C)(C)c1ccc(OC)cc1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine?
The InChIKey is XFBJFDVKTXHKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-17(2,14-7-9-15(21-4)10-8-14)12-20-16(18-3)19-11-13-5-6-13/h7-10,13H,5-6,11-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-(cyclopropylmethyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine?
1-(cyclopropylmethyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine has a molecular weight of 289.42 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methylguanidine is sourced from PubChem (CID 111868638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).