3-[[7-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide

C25H23N5O2 — CID 54039616

IUPAC3-[[7-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2ccc3ccc(=O)n(Cc4cccc(/C(N)=N/[H])c4)c3c2)c1
InChIInChI=1S/C25H23N5O2/c26-24(27)19-5-1-3-16(11-19)14-30-22-13-21(9-7-18(22)8-10-23(30)31)32-15-17-4-2-6-20(12-17)25(28)29/h1-13H,14-15H2,(H3,26,27)(H3,28,29)
InChIKeyLLKLUTPIPLGLSW-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.20
Rot. Bonds7

About 3-[[7-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide

3-[[7-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide (PubChem CID 54039616) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[[7-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[7-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide
PubChem CID54039616
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name3-[[7-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2ccc3ccc(=O)n(Cc4cccc(/C(N)=N/[H])c4)c3c2)c1
InChIInChI=1S/C25H23N5O2/c26-24(27)19-5-1-3-16(11-19)14-30-22-13-21(9-7-18(22)8-10-23(30)31)32-15-17-4-2-6-20(12-17)25(28)29/h1-13H,14-15H2,(H3,26,27)(H3,28,29)
InChIKeyLLKLUTPIPLGLSW-UHFFFAOYSA-N
XLogP3.20
TPSA130.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.20
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

7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-1H-quinolin-2-one;hydrochloride
CID 122180473
2(1H)-Quinolinone, 4-methyl-7-(3-(4-(phenylmethyl)-1-piperidinyl)propoxy)-
CID 3060993
2(1H)-Quinolinone, 4-phenyl-7-(3-(4-phenyl-1-piperidinyl)propoxy)-, monohydrochloride
CID 3061008
7-[(2Z)-2-hydroxyimino-2-(4-phenylphenyl)ethoxy]-1H-quinolin-2-one
CID 44436461
7-(Dibenzylamino)-2-oxochromene-3-carboximidamide;hydrochloride
CID 122177615
7-(Benzyloxy)-4-phenylquinolin-2(1h)-one
CID 72201690
N-(2-Fluorophenyl)-2-[(2-oxo-4-phenyl-1-propyl-1,2-dihydroquinolin-7-YL)oxy]acetamide
CID 42690282
7H,9H-[1]Benzopyrano[3',2':3,4]pyrido[2,1-b]quinazoline-6-carboxamide, 3-(diethylamino)-7-imino-
CID 6455095
4-phenyl-7-[3-(4-phenylpiperidin-1-yl)propoxy]-1H-quinolin-2-one
CID 3061009
N-[3-[(E)-3-amino-2-[4-[(4-fluorophenyl)methoxy]phenyl]-1-(methylideneamino)-3-methyliminoprop-1-enoxy]phenyl]prop-2-enamide
CID 126625170
N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-N-[3-piperidin-4-yloxy-2-(trifluoromethyl)phenyl]acetamide
CID 139942256
3-[(Z)-3-[N-benzyl-3-piperidin-4-yloxy-2-(trifluoromethyl)anilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide
CID 139942343

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[7-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide (CID 54039616) is 3-[[7-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[7-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[7-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(COc2ccc3ccc(=O)n(Cc4cccc(/C(N)=N/[H])c4)c3c2)c1.
What is the InChIKey of 3-[[7-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is LLKLUTPIPLGLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c26-24(27)19-5-1-3-16(11-19)14-30-22-13-21(9-7-18(22)8-10-23(30)31)32-15-17-4-2-6-20(12-17)25(28)29/h1-13H,14-15H2,(H3,26,27)(H3,28,29).
What are the key properties of 3-[[7-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide?
3-[[7-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 425.49 g/mol, XLogP of 3.20, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(3-carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 54039616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).