3-(diaminomethylidene)-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylguanidine

C13H21N5O — CID 83035117

IUPAC3-(diaminomethylidene)-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylguanidine
SMILES[H]/N=C(\N=C(N)N)N(C)C(C)Cc1ccccc1OC
InChIInChI=1S/C13H21N5O/c1-9(18(2)13(16)17-12(14)15)8-10-6-4-5-7-11(10)19-3/h4-7,9H,8H2,1-3H3,(H5,14,15,16,17)
InChIKeyWRVKKYIBCCOIRB-UHFFFAOYSA-N
MW263.35 g/mol
LogP0.77
Rot. Bonds4

About 3-(diaminomethylidene)-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylguanidine

3-(diaminomethylidene)-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylguanidine (PubChem CID 83035117) has the molecular formula C13H21N5O and a molecular weight of 263.35 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylguanidine.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylguanidine
PubChem CID83035117
Molecular FormulaC13H21N5O
Molecular Weight263.35 g/mol
Exact Mass263.17
IUPAC Name3-(diaminomethylidene)-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylguanidine
SMILES[H]/N=C(\N=C(N)N)N(C)C(C)Cc1ccccc1OC
InChIInChI=1S/C13H21N5O/c1-9(18(2)13(16)17-12(14)15)8-10-6-4-5-7-11(10)19-3/h4-7,9H,8H2,1-3H3,(H5,14,15,16,17)
InChIKeyWRVKKYIBCCOIRB-UHFFFAOYSA-N
XLogP0.77
TPSA100.72 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.35
LogP ≤ 50.77
H-Bond Donors ≤ 53
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

N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylcyclopropanecarboximidamide
CID 65486598
2-[1-(2-methoxyphenyl)propan-2-yl-methylamino]butanimidamide
CID 65488377
(2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082788
3-amino-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-3-sulfanylidenepropanamide
CID 65486697
2-amino-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylacetamide;hydrochloride
CID 119319100
methyl 2-[1-(2-methoxyphenyl)propan-2-yl-methylamino]-2-oxoacetate
CID 112617368
3-ethyl-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylurea
CID 71994436
3-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propanenitrile
CID 65487029
2-N-[1-(2-methoxyphenyl)propan-2-yl]-2-N,3,3-trimethylbutane-1,2-diamine
CID 65483502
3-amino-2-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propan-1-ol
CID 104711070
(2R)-2-amino-N-[1-(2-methoxyphenyl)propan-2-yl]-N,3,3-trimethylbutanamide
CID 103930088
2-amino-N-[1-(2-methoxyphenyl)propan-2-yl]-N,4-dimethylpentanamide
CID 65488585

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylguanidine?
The IUPAC name of 3-(diaminomethylidene)-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylguanidine (CID 83035117) is 3-(diaminomethylidene)-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylguanidine.
What is the SMILES notation for 3-(diaminomethylidene)-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylguanidine?
The canonical SMILES for 3-(diaminomethylidene)-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylguanidine is [H]/N=C(\N=C(N)N)N(C)C(C)Cc1ccccc1OC.
What is the InChIKey of 3-(diaminomethylidene)-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylguanidine?
The InChIKey is WRVKKYIBCCOIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-9(18(2)13(16)17-12(14)15)8-10-6-4-5-7-11(10)19-3/h4-7,9H,8H2,1-3H3,(H5,14,15,16,17).
What are the key properties of 3-(diaminomethylidene)-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylguanidine?
3-(diaminomethylidene)-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylguanidine has a molecular weight of 263.35 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1-[1-(2-methoxyphenyl)propan-2-yl]-1-methylguanidine is sourced from PubChem (CID 83035117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).