N-[3-methyl-2-oxo-5-[(E)-N'-phenylmethoxycarbamimidoyl]-1H-imidazol-4-yl]formamide

C13H15N5O3 — CID 135433843

IUPACN-[3-methyl-2-oxo-5-[(E)-N'-phenylmethoxycarbamimidoyl]-1H-imidazol-4-yl]formamide
SMILESCn1c(NC=O)c(/C(N)=N\OCc2ccccc2)[nH]c1=O
InChIInChI=1S/C13H15N5O3/c1-18-12(15-8-19)10(16-13(18)20)11(14)17-21-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,14,17)(H,15,19)(H,16,20)
InChIKeyHTEUEUPGCOXDBK-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.12
Rot. Bonds6

About N-[3-methyl-2-oxo-5-[(E)-N'-phenylmethoxycarbamimidoyl]-1H-imidazol-4-yl]formamide

N-[3-methyl-2-oxo-5-[(E)-N'-phenylmethoxycarbamimidoyl]-1H-imidazol-4-yl]formamide (PubChem CID 135433843) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is N-[3-methyl-2-oxo-5-[(E)-N'-phenylmethoxycarbamimidoyl]-1H-imidazol-4-yl]formamide.

Molecular Properties

Compound NameN-[3-methyl-2-oxo-5-[(E)-N'-phenylmethoxycarbamimidoyl]-1H-imidazol-4-yl]formamide
PubChem CID135433843
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC NameN-[3-methyl-2-oxo-5-[(E)-N'-phenylmethoxycarbamimidoyl]-1H-imidazol-4-yl]formamide
SMILESCn1c(NC=O)c(/C(N)=N\OCc2ccccc2)[nH]c1=O
InChIInChI=1S/C13H15N5O3/c1-18-12(15-8-19)10(16-13(18)20)11(14)17-21-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,14,17)(H,15,19)(H,16,20)
InChIKeyHTEUEUPGCOXDBK-UHFFFAOYSA-N
XLogP0.12
TPSA114.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

N-[1-ethyl-5-[(Z)-N'-phenylmethoxycarbamimidoyl]imidazol-4-yl]formamide
CID 135463679
(2E)-2-phenylmethoxyiminopropanamide
CID 6108919
4-(hydroxymethyl)-N'-phenylmethoxybenzenecarboximidamide
CID 74062145
4-(aminomethyl)-N'-phenylmethoxybenzenecarboximidamide
CID 57487781
3-[(Z)-N'-phenylmethoxycarbamimidoyl]benzoic acid
CID 142953452
4-(bromomethyl)-N'-phenylmethoxybenzenecarboximidamide
CID 23551915
4-(aminomethyl)-N'-phenylmethoxybenzenecarboximidamide;hydrochloride
CID 57487780
N'-[(Z)-phenylmethoxyiminomethyl]ethanimidamide
CID 155392690
N'-[(4-cyanophenyl)methoxy]benzenecarboximidamide
CID 2479295
2-(5-formamido-1,2,4-thiadiazol-3-yl)-2-phenylmethoxyiminoacetic acid
CID 54388519
N'-phenylmethoxybicyclo[4.2.0]octa-1,3,5,7-tetraene-7-carboximidamide;hydrochloride
CID 88825651
3,9-dimethyl-8-phenylmethoxypurine-2,6-dione
CID 10684604

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-2-oxo-5-[(E)-N'-phenylmethoxycarbamimidoyl]-1H-imidazol-4-yl]formamide?
The IUPAC name of N-[3-methyl-2-oxo-5-[(E)-N'-phenylmethoxycarbamimidoyl]-1H-imidazol-4-yl]formamide (CID 135433843) is N-[3-methyl-2-oxo-5-[(E)-N'-phenylmethoxycarbamimidoyl]-1H-imidazol-4-yl]formamide.
What is the SMILES notation for N-[3-methyl-2-oxo-5-[(E)-N'-phenylmethoxycarbamimidoyl]-1H-imidazol-4-yl]formamide?
The canonical SMILES for N-[3-methyl-2-oxo-5-[(E)-N'-phenylmethoxycarbamimidoyl]-1H-imidazol-4-yl]formamide is Cn1c(NC=O)c(/C(N)=N\OCc2ccccc2)[nH]c1=O.
What is the InChIKey of N-[3-methyl-2-oxo-5-[(E)-N'-phenylmethoxycarbamimidoyl]-1H-imidazol-4-yl]formamide?
The InChIKey is HTEUEUPGCOXDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-18-12(15-8-19)10(16-13(18)20)11(14)17-21-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,14,17)(H,15,19)(H,16,20).
What are the key properties of N-[3-methyl-2-oxo-5-[(E)-N'-phenylmethoxycarbamimidoyl]-1H-imidazol-4-yl]formamide?
N-[3-methyl-2-oxo-5-[(E)-N'-phenylmethoxycarbamimidoyl]-1H-imidazol-4-yl]formamide has a molecular weight of 289.30 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-2-oxo-5-[(E)-N'-phenylmethoxycarbamimidoyl]-1H-imidazol-4-yl]formamide is sourced from PubChem (CID 135433843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).