1-amino-2-[(3,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine

C14H24N4O3 — CID 116513322

IUPAC1-amino-2-[(3,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(=N/Cc1ccc(OC)c(OC)c1)NN
InChIInChI=1S/C14H24N4O3/c1-10(9-19-2)17-14(18-15)16-8-11-5-6-12(20-3)13(7-11)21-4/h5-7,10H,8-9,15H2,1-4H3,(H2,16,17,18)
InChIKeyUERWKWQIPMGCHE-UHFFFAOYSA-N
MW296.37 g/mol
LogP0.65
Rot. Bonds7

About 1-amino-2-[(3,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine

1-amino-2-[(3,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine (PubChem CID 116513322) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-amino-2-[(3,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name1-amino-2-[(3,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine
PubChem CID116513322
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name1-amino-2-[(3,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(=N/Cc1ccc(OC)c(OC)c1)NN
InChIInChI=1S/C14H24N4O3/c1-10(9-19-2)17-14(18-15)16-8-11-5-6-12(20-3)13(7-11)21-4/h5-7,10H,8-9,15H2,1-4H3,(H2,16,17,18)
InChIKeyUERWKWQIPMGCHE-UHFFFAOYSA-N
XLogP0.65
TPSA90.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine
CID 116511059
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236003
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234842
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235713
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111234234
1-amino-3-(1-methoxypropan-2-yl)-2-(1H-pyrazol-4-ylmethyl)guanidine
CID 104885568
1-amino-3-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
CID 116513489
1-amino-3-(1-methoxypropan-2-yl)-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 116513657
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111780475
1-amino-3-(1-methoxypropan-2-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 104885290
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111237091
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941007

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(3,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 1-amino-2-[(3,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine (CID 116513322) is 1-amino-2-[(3,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 1-amino-2-[(3,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 1-amino-2-[(3,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine is COCC(C)N/C(=N/Cc1ccc(OC)c(OC)c1)NN.
What is the InChIKey of 1-amino-2-[(3,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine?
The InChIKey is UERWKWQIPMGCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-10(9-19-2)17-14(18-15)16-8-11-5-6-12(20-3)13(7-11)21-4/h5-7,10H,8-9,15H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-amino-2-[(3,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine?
1-amino-2-[(3,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine has a molecular weight of 296.37 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(3,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 116513322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).