3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-6-yl]oxymethyl]benzenecarboximidamide

C24H21N5O2 — CID 57286668

IUPAC3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-6-yl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2ccc3c(ccc(=O)n3-c3cccc(/C(N)=N/[H])c3)c2)c1
InChIInChI=1S/C24H21N5O2/c25-23(26)17-4-1-3-15(11-17)14-31-20-8-9-21-16(13-20)7-10-22(30)29(21)19-6-2-5-18(12-19)24(27)28/h1-13H,14H2,(H3,25,26)(H3,27,28)
InChIKeyZGQGRPYHCXFMBH-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.14
Rot. Bonds6

About 3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-6-yl]oxymethyl]benzenecarboximidamide

3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-6-yl]oxymethyl]benzenecarboximidamide (PubChem CID 57286668) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-6-yl]oxymethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-6-yl]oxymethyl]benzenecarboximidamide
PubChem CID57286668
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-6-yl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2ccc3c(ccc(=O)n3-c3cccc(/C(N)=N/[H])c3)c2)c1
InChIInChI=1S/C24H21N5O2/c25-23(26)17-4-1-3-15(11-17)14-31-20-8-9-21-16(13-20)7-10-22(30)29(21)19-6-2-5-18(12-19)24(27)28/h1-13H,14H2,(H3,25,26)(H3,27,28)
InChIKeyZGQGRPYHCXFMBH-UHFFFAOYSA-N
XLogP3.14
TPSA130.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

3-[8-(3-carbamimidoylphenoxy)-2-oxoquinolin-1-yl]benzenecarboximidamide
CID 70087992
3-[(3-ethoxyphenoxy)methyl]benzenecarboximidamide
CID 62336532
3-[[4-(2-hydroxyethyl)phenoxy]methyl]benzenecarboximidamide
CID 107709017
3-[(2-methylphenoxy)methyl]benzenecarboximidamide
CID 24701017
3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride
CID 156508315
6-[(4-methylphenyl)methoxy]naphthalene-2-carboximidamide
CID 131981178
3-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide
CID 81331398
3-[(3,4-difluorophenyl)methoxy]benzenecarboximidamide
CID 82918831
3-[(5-chloro-3-pyridinyl)oxymethyl]benzenecarboximidamide
CID 64602541
3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxymethyl]benzenecarboximidamide
CID 155560349
(3-carbamimidoylphenyl)methyl 3-acetyloxy-1-[(3-carbamimidoylphenyl)methyl]-5-phenylmethoxyindole-2-carboxylate
CID 70086957
3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide
CID 73353685

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-6-yl]oxymethyl]benzenecarboximidamide?
The IUPAC name of 3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-6-yl]oxymethyl]benzenecarboximidamide (CID 57286668) is 3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-6-yl]oxymethyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-6-yl]oxymethyl]benzenecarboximidamide?
The canonical SMILES for 3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-6-yl]oxymethyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(COc2ccc3c(ccc(=O)n3-c3cccc(/C(N)=N/[H])c3)c2)c1.
What is the InChIKey of 3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-6-yl]oxymethyl]benzenecarboximidamide?
The InChIKey is ZGQGRPYHCXFMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c25-23(26)17-4-1-3-15(11-17)14-31-20-8-9-21-16(13-20)7-10-22(30)29(21)19-6-2-5-18(12-19)24(27)28/h1-13H,14H2,(H3,25,26)(H3,27,28).
What are the key properties of 3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-6-yl]oxymethyl]benzenecarboximidamide?
3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-6-yl]oxymethyl]benzenecarboximidamide has a molecular weight of 411.47 g/mol, XLogP of 3.14, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-6-yl]oxymethyl]benzenecarboximidamide is sourced from PubChem (CID 57286668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).