1-[(4-carbamimidoylphenyl)methyl]-1-methoxyurea

C10H14N4O2 — CID 91049335

IUPAC1-[(4-carbamimidoylphenyl)methyl]-1-methoxyurea
SMILES[H]/N=C(\N)c1ccc(CN(OC)C(N)=O)cc1
InChIInChI=1S/C10H14N4O2/c1-16-14(10(13)15)6-7-2-4-8(5-3-7)9(11)12/h2-5H,6H2,1H3,(H3,11,12)(H2,13,15)
InChIKeyORNXIJOWRJKSMG-UHFFFAOYSA-N
MW222.25 g/mol
LogP0.41
Rot. Bonds4

About 1-[(4-carbamimidoylphenyl)methyl]-1-methoxyurea

1-[(4-carbamimidoylphenyl)methyl]-1-methoxyurea (PubChem CID 91049335) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 1-[(4-carbamimidoylphenyl)methyl]-1-methoxyurea.

Molecular Properties

Compound Name1-[(4-carbamimidoylphenyl)methyl]-1-methoxyurea
PubChem CID91049335
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name1-[(4-carbamimidoylphenyl)methyl]-1-methoxyurea
SMILES[H]/N=C(\N)c1ccc(CN(OC)C(N)=O)cc1
InChIInChI=1S/C10H14N4O2/c1-16-14(10(13)15)6-7-2-4-8(5-3-7)9(11)12/h2-5H,6H2,1H3,(H3,11,12)(H2,13,15)
InChIKeyORNXIJOWRJKSMG-UHFFFAOYSA-N
XLogP0.41
TPSA105.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzenecarboximidamide
CID 63693518
4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide
CID 153102323
4-[[3-(dimethylamino)propyl-methylamino]methyl]benzenecarboximidamide
CID 63694374
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
4-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzenecarboximidamide
CID 54946663
4-[(4-methoxyphenyl)methyl-methylamino]benzenecarboximidamide
CID 61417684
4-[[bis(2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 61377517
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107
4-prop-2-enylbenzenecarboximidamide
CID 67813760
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
acetic acid;4-[(4-methoxyphenyl)methoxymethyl]benzenecarboximidamide
CID 75537360
4-[[methyl(2-methylbutan-2-yl)amino]methyl]benzenecarboximidamide
CID 63981703

Frequently Asked Questions

What is the IUPAC name of 1-[(4-carbamimidoylphenyl)methyl]-1-methoxyurea?
The IUPAC name of 1-[(4-carbamimidoylphenyl)methyl]-1-methoxyurea (CID 91049335) is 1-[(4-carbamimidoylphenyl)methyl]-1-methoxyurea.
What is the SMILES notation for 1-[(4-carbamimidoylphenyl)methyl]-1-methoxyurea?
The canonical SMILES for 1-[(4-carbamimidoylphenyl)methyl]-1-methoxyurea is [H]/N=C(\N)c1ccc(CN(OC)C(N)=O)cc1.
What is the InChIKey of 1-[(4-carbamimidoylphenyl)methyl]-1-methoxyurea?
The InChIKey is ORNXIJOWRJKSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-16-14(10(13)15)6-7-2-4-8(5-3-7)9(11)12/h2-5H,6H2,1H3,(H3,11,12)(H2,13,15).
What are the key properties of 1-[(4-carbamimidoylphenyl)methyl]-1-methoxyurea?
1-[(4-carbamimidoylphenyl)methyl]-1-methoxyurea has a molecular weight of 222.25 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-carbamimidoylphenyl)methyl]-1-methoxyurea is sourced from PubChem (CID 91049335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).