N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(Z)-C-ethyl-N-methoxycarbonimidoyl]aniline

C14H20N4O — CID 22493254

IUPACN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(Z)-C-ethyl-N-methoxycarbonimidoyl]aniline
SMILESCC/C(=N/OC)c1ccccc1NCC1=NCCN1
InChIInChI=1S/C14H20N4O/c1-3-12(18-19-2)11-6-4-5-7-13(11)17-10-14-15-8-9-16-14/h4-7,17H,3,8-10H2,1-2H3,(H,15,16)/b18-12-
InChIKeyVNALJYKFTZMOJJ-PDGQHHTCSA-N
MW260.34 g/mol
LogP1.86
Rot. Bonds6

About N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(Z)-C-ethyl-N-methoxycarbonimidoyl]aniline

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(Z)-C-ethyl-N-methoxycarbonimidoyl]aniline (PubChem CID 22493254) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(Z)-C-ethyl-N-methoxycarbonimidoyl]aniline.

Molecular Properties

Compound NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(Z)-C-ethyl-N-methoxycarbonimidoyl]aniline
PubChem CID22493254
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(Z)-C-ethyl-N-methoxycarbonimidoyl]aniline
SMILESCC/C(=N/OC)c1ccccc1NCC1=NCCN1
InChIInChI=1S/C14H20N4O/c1-3-12(18-19-2)11-6-4-5-7-13(11)17-10-14-15-8-9-16-14/h4-7,17H,3,8-10H2,1-2H3,(H,15,16)/b18-12-
InChIKeyVNALJYKFTZMOJJ-PDGQHHTCSA-N
XLogP1.86
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.86
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-[(Z)-C-ethyl-N-methoxycarbonimidoyl]aniline?
The IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(Z)-C-ethyl-N-methoxycarbonimidoyl]aniline (CID 22493254) is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(Z)-C-ethyl-N-methoxycarbonimidoyl]aniline.
What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(Z)-C-ethyl-N-methoxycarbonimidoyl]aniline?
The canonical SMILES for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(Z)-C-ethyl-N-methoxycarbonimidoyl]aniline is CC/C(=N/OC)c1ccccc1NCC1=NCCN1.
What is the InChIKey of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(Z)-C-ethyl-N-methoxycarbonimidoyl]aniline?
The InChIKey is VNALJYKFTZMOJJ-PDGQHHTCSA-N. The full InChI is InChI=1S/C14H20N4O/c1-3-12(18-19-2)11-6-4-5-7-13(11)17-10-14-15-8-9-16-14/h4-7,17H,3,8-10H2,1-2H3,(H,15,16)/b18-12-.
What are the key properties of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(Z)-C-ethyl-N-methoxycarbonimidoyl]aniline?
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(Z)-C-ethyl-N-methoxycarbonimidoyl]aniline has a molecular weight of 260.34 g/mol, XLogP of 1.86, 6 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-[(Z)-C-ethyl-N-methoxycarbonimidoyl]aniline is sourced from PubChem (CID 22493254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).