acetic acid;4-[2-(4-carbamimidoylphenyl)imidazo[1,2-a]pyridin-6-yl]benzenecarboximidamide

C23H22N6O2 — CID 69254410

IUPACacetic acid;4-[2-(4-carbamimidoylphenyl)imidazo[1,2-a]pyridin-6-yl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(-c2ccc3nc(-c4ccc(/C(N)=N/[H])cc4)cn3c2)cc1
InChIInChI=1S/C21H18N6.C2H4O2/c22-20(23)15-5-1-13(2-6-15)17-9-10-19-26-18(12-27(19)11-17)14-3-7-16(8-4-14)21(24)25;1-2(3)4/h1-12H,(H3,22,23)(H3,24,25);1H3,(H,3,4)
InChIKeyNDFQKSKIXKYCOS-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.33
Rot. Bonds4

About acetic acid;4-[2-(4-carbamimidoylphenyl)imidazo[1,2-a]pyridin-6-yl]benzenecarboximidamide

acetic acid;4-[2-(4-carbamimidoylphenyl)imidazo[1,2-a]pyridin-6-yl]benzenecarboximidamide (PubChem CID 69254410) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is acetic acid;4-[2-(4-carbamimidoylphenyl)imidazo[1,2-a]pyridin-6-yl]benzenecarboximidamide.

Molecular Properties

Compound Nameacetic acid;4-[2-(4-carbamimidoylphenyl)imidazo[1,2-a]pyridin-6-yl]benzenecarboximidamide
PubChem CID69254410
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Nameacetic acid;4-[2-(4-carbamimidoylphenyl)imidazo[1,2-a]pyridin-6-yl]benzenecarboximidamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(-c2ccc3nc(-c4ccc(/C(N)=N/[H])cc4)cn3c2)cc1
InChIInChI=1S/C21H18N6.C2H4O2/c22-20(23)15-5-1-13(2-6-15)17-9-10-19-26-18(12-27(19)11-17)14-3-7-16(8-4-14)21(24)25;1-2(3)4/h1-12H,(H3,22,23)(H3,24,25);1H3,(H,3,4)
InChIKeyNDFQKSKIXKYCOS-UHFFFAOYSA-N
XLogP3.33
TPSA154.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.33
H-Bond Donors ≤ 55
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

N'-hydroxy-4-[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]imidazo[1,2-a]pyridin-6-yl]benzenecarboximidamide
CID 11222906
2-(4-carboxyphenyl)imidazo[1,2-a]pyridine-6-carboxylic acid
CID 117128170
N'-hydroxy-2-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenyl]imidazo[1,2-a]pyridine-6-carboximidamide
CID 72762481
4-(2-tert-butyl-1-methylimidazol-4-yl)benzenecarboximidamide
CID 59836613
4-(1-ethyl-2-methylimidazol-4-yl)benzenecarboximidamide
CID 90124246
2-(4-methoxyphenyl)imidazo[1,2-a]pyridine-6-carbohydrazide
CID 3455990
2-(4-butan-2-ylphenyl)imidazo[1,2-a]pyridine-6-carboxylic acid
CID 82356930
ethane;4-phenylbenzenecarboximidamide
CID 91221015
2-(4-bromophenyl)-6-phenylimidazo[1,2-a]pyridine
CID 23088560
acetic acid;4-[(4-methoxyphenyl)methoxymethyl]benzenecarboximidamide
CID 75537360
methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate
CID 19376405
N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]acetamide
CID 852462

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[2-(4-carbamimidoylphenyl)imidazo[1,2-a]pyridin-6-yl]benzenecarboximidamide?
The IUPAC name of acetic acid;4-[2-(4-carbamimidoylphenyl)imidazo[1,2-a]pyridin-6-yl]benzenecarboximidamide (CID 69254410) is acetic acid;4-[2-(4-carbamimidoylphenyl)imidazo[1,2-a]pyridin-6-yl]benzenecarboximidamide.
What is the SMILES notation for acetic acid;4-[2-(4-carbamimidoylphenyl)imidazo[1,2-a]pyridin-6-yl]benzenecarboximidamide?
The canonical SMILES for acetic acid;4-[2-(4-carbamimidoylphenyl)imidazo[1,2-a]pyridin-6-yl]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(-c2ccc3nc(-c4ccc(/C(N)=N/[H])cc4)cn3c2)cc1.
What is the InChIKey of acetic acid;4-[2-(4-carbamimidoylphenyl)imidazo[1,2-a]pyridin-6-yl]benzenecarboximidamide?
The InChIKey is NDFQKSKIXKYCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6.C2H4O2/c22-20(23)15-5-1-13(2-6-15)17-9-10-19-26-18(12-27(19)11-17)14-3-7-16(8-4-14)21(24)25;1-2(3)4/h1-12H,(H3,22,23)(H3,24,25);1H3,(H,3,4).
What are the key properties of acetic acid;4-[2-(4-carbamimidoylphenyl)imidazo[1,2-a]pyridin-6-yl]benzenecarboximidamide?
acetic acid;4-[2-(4-carbamimidoylphenyl)imidazo[1,2-a]pyridin-6-yl]benzenecarboximidamide has a molecular weight of 414.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[2-(4-carbamimidoylphenyl)imidazo[1,2-a]pyridin-6-yl]benzenecarboximidamide is sourced from PubChem (CID 69254410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).