N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline

C13H18N4O — CID 10422033

IUPACN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline
SMILESCO/N=C(\C)c1ccccc1NCC1=NCCN1
InChIInChI=1S/C13H18N4O/c1-10(17-18-2)11-5-3-4-6-12(11)16-9-13-14-7-8-15-13/h3-6,16H,7-9H2,1-2H3,(H,14,15)/b17-10+
InChIKeyNGYBTBMSZNTFFJ-LICLKQGHSA-N
MW246.31 g/mol
LogP1.47
Rot. Bonds5

About N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline (PubChem CID 10422033) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline.

Molecular Properties

Compound NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline
PubChem CID10422033
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline
SMILESCO/N=C(\C)c1ccccc1NCC1=NCCN1
InChIInChI=1S/C13H18N4O/c1-10(17-18-2)11-5-3-4-6-12(11)16-9-13-14-7-8-15-13/h3-6,16H,7-9H2,1-2H3,(H,14,15)/b17-10+
InChIKeyNGYBTBMSZNTFFJ-LICLKQGHSA-N
XLogP1.47
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline?
The IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline (CID 10422033) is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline.
What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline?
The canonical SMILES for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline is CO/N=C(\C)c1ccccc1NCC1=NCCN1.
What is the InChIKey of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline?
The InChIKey is NGYBTBMSZNTFFJ-LICLKQGHSA-N. The full InChI is InChI=1S/C13H18N4O/c1-10(17-18-2)11-5-3-4-6-12(11)16-9-13-14-7-8-15-13/h3-6,16H,7-9H2,1-2H3,(H,14,15)/b17-10+.
What are the key properties of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline?
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline has a molecular weight of 246.31 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline is sourced from PubChem (CID 10422033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).