[2-methoxy-5-[(N'-propylcarbamimidoyl)amino]phenyl]methylcarbamic acid

C13H20N4O3 — CID 18621915

IUPAC[2-methoxy-5-[(N'-propylcarbamimidoyl)amino]phenyl]methylcarbamic acid
SMILESCCC/N=C(\N)Nc1ccc(OC)c(CNC(=O)O)c1
InChIInChI=1S/C13H20N4O3/c1-3-6-15-12(14)17-10-4-5-11(20-2)9(7-10)8-16-13(18)19/h4-5,7,16H,3,6,8H2,1-2H3,(H,18,19)(H3,14,15,17)
InChIKeyUOYSSDCYDOBYGP-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.60
Rot. Bonds6

About [2-methoxy-5-[(N'-propylcarbamimidoyl)amino]phenyl]methylcarbamic acid

[2-methoxy-5-[(N'-propylcarbamimidoyl)amino]phenyl]methylcarbamic acid (PubChem CID 18621915) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is [2-methoxy-5-[(N'-propylcarbamimidoyl)amino]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[2-methoxy-5-[(N'-propylcarbamimidoyl)amino]phenyl]methylcarbamic acid
PubChem CID18621915
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name[2-methoxy-5-[(N'-propylcarbamimidoyl)amino]phenyl]methylcarbamic acid
SMILESCCC/N=C(\N)Nc1ccc(OC)c(CNC(=O)O)c1
InChIInChI=1S/C13H20N4O3/c1-3-6-15-12(14)17-10-4-5-11(20-2)9(7-10)8-16-13(18)19/h4-5,7,16H,3,6,8H2,1-2H3,(H,18,19)(H3,14,15,17)
InChIKeyUOYSSDCYDOBYGP-UHFFFAOYSA-N
XLogP1.60
TPSA108.97 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
1-[(5-amino-2-methoxyphenyl)methyl]-3-(4-methylphenyl)urea
CID 61014070
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
2-[5-(carbamothioylamino)-2-methoxyphenyl]ethylcarbamic acid
CID 18622048
1-(4-ethoxy-3-fluorophenyl)-2-propylguanidine
CID 113399815
2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075022
1-(3,4-dimethoxyphenyl)-2-[3-(dipropylamino)propyl]guanidine
CID 111077445
1-(3,5-dimethylphenyl)-2-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111034928
N-[4-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086241
2-[2-[benzyl(methyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111078731
tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044711

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(N'-propylcarbamimidoyl)amino]phenyl]methylcarbamic acid?
The IUPAC name of [2-methoxy-5-[(N'-propylcarbamimidoyl)amino]phenyl]methylcarbamic acid (CID 18621915) is [2-methoxy-5-[(N'-propylcarbamimidoyl)amino]phenyl]methylcarbamic acid.
What is the SMILES notation for [2-methoxy-5-[(N'-propylcarbamimidoyl)amino]phenyl]methylcarbamic acid?
The canonical SMILES for [2-methoxy-5-[(N'-propylcarbamimidoyl)amino]phenyl]methylcarbamic acid is CCC/N=C(\N)Nc1ccc(OC)c(CNC(=O)O)c1.
What is the InChIKey of [2-methoxy-5-[(N'-propylcarbamimidoyl)amino]phenyl]methylcarbamic acid?
The InChIKey is UOYSSDCYDOBYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-6-15-12(14)17-10-4-5-11(20-2)9(7-10)8-16-13(18)19/h4-5,7,16H,3,6,8H2,1-2H3,(H,18,19)(H3,14,15,17).
What are the key properties of [2-methoxy-5-[(N'-propylcarbamimidoyl)amino]phenyl]methylcarbamic acid?
[2-methoxy-5-[(N'-propylcarbamimidoyl)amino]phenyl]methylcarbamic acid has a molecular weight of 280.33 g/mol, XLogP of 1.60, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(N'-propylcarbamimidoyl)amino]phenyl]methylcarbamic acid is sourced from PubChem (CID 18621915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).