N-(1-benzylpyridin-1-ium-4-yl)-2-oxo-2-[2-[4-(phenylcarbamoylamino)phenyl]hydrazinyl]acetamide

C27H25N6O3+ — CID 20669770

IUPACN-(1-benzylpyridin-1-ium-4-yl)-2-oxo-2-[2-[4-(phenylcarbamoylamino)phenyl]hydrazinyl]acetamide
SMILESO=C(Nc1ccccc1)Nc1ccc(NNC(=O)C(=O)Nc2cc[n+](Cc3ccccc3)cc2)cc1
InChIInChI=1S/C27H24N6O3/c34-25(28-23-15-17-33(18-16-23)19-20-7-3-1-4-8-20)26(35)32-31-24-13-11-22(12-14-24)30-27(36)29-21-9-5-2-6-10-21/h1-18H,19H2,(H4,29,30,31,32,34,35,36)/p+1
InChIKeyCSQRCQWQAWSATN-UHFFFAOYSA-O
MW481.54 g/mol
LogP3.75
Rot. Bonds7

About N-(1-benzylpyridin-1-ium-4-yl)-2-oxo-2-[2-[4-(phenylcarbamoylamino)phenyl]hydrazinyl]acetamide

N-(1-benzylpyridin-1-ium-4-yl)-2-oxo-2-[2-[4-(phenylcarbamoylamino)phenyl]hydrazinyl]acetamide (PubChem CID 20669770) has the molecular formula C27H25N6O3+ and a molecular weight of 481.54 g/mol. Its IUPAC name is N-(1-benzylpyridin-1-ium-4-yl)-2-oxo-2-[2-[4-(phenylcarbamoylamino)phenyl]hydrazinyl]acetamide.

Molecular Properties

Compound NameN-(1-benzylpyridin-1-ium-4-yl)-2-oxo-2-[2-[4-(phenylcarbamoylamino)phenyl]hydrazinyl]acetamide
PubChem CID20669770
Molecular FormulaC27H25N6O3+
Molecular Weight481.54 g/mol
Exact Mass481.20
IUPAC NameN-(1-benzylpyridin-1-ium-4-yl)-2-oxo-2-[2-[4-(phenylcarbamoylamino)phenyl]hydrazinyl]acetamide
SMILESO=C(Nc1ccccc1)Nc1ccc(NNC(=O)C(=O)Nc2cc[n+](Cc3ccccc3)cc2)cc1
InChIInChI=1S/C27H24N6O3/c34-25(28-23-15-17-33(18-16-23)19-20-7-3-1-4-8-20)26(35)32-31-24-13-11-22(12-14-24)30-27(36)29-21-9-5-2-6-10-21/h1-18H,19H2,(H4,29,30,31,32,34,35,36)/p+1
InChIKeyCSQRCQWQAWSATN-UHFFFAOYSA-O
XLogP3.75
TPSA115.24 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzylpyridin-1-ium-4-yl)acetamide
CID 21235965
N-[4-(phenylcarbamoylamino)anilino]carbamoyl iodide
CID 88714203
N-(1-benzylpyridin-1-ium-4-yl)-4-phenylbenzamide
CID 162652521
2-N,6-N-bis(1-benzylpyridin-1-ium-4-yl)pyridine-2,6-dicarboxamide
CID 135336241
N-(1-benzylpyridin-1-ium-4-yl)-3,4-difluorobenzamide
CID 162674646
1-anilino-3-(4-chlorophenyl)urea
CID 4167003
1-benzylpyridin-1-ium-4-carboxamide iodide
CID 19829097
N'-hydroxy-N-phenyloxamide
CID 5008441
2-[4-(phenylcarbamoylamino)phenyl]acetic acid
CID 564698
1-[4-(chloromethyl)phenyl]-3-phenylurea
CID 15895595
benzyl-bis[[4-(phenylcarbamoylamino)phenyl]methyl]azanium chloride
CID 118062709
3-phenyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 17233492

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyridin-1-ium-4-yl)-2-oxo-2-[2-[4-(phenylcarbamoylamino)phenyl]hydrazinyl]acetamide?
The IUPAC name of N-(1-benzylpyridin-1-ium-4-yl)-2-oxo-2-[2-[4-(phenylcarbamoylamino)phenyl]hydrazinyl]acetamide (CID 20669770) is N-(1-benzylpyridin-1-ium-4-yl)-2-oxo-2-[2-[4-(phenylcarbamoylamino)phenyl]hydrazinyl]acetamide.
What is the SMILES notation for N-(1-benzylpyridin-1-ium-4-yl)-2-oxo-2-[2-[4-(phenylcarbamoylamino)phenyl]hydrazinyl]acetamide?
The canonical SMILES for N-(1-benzylpyridin-1-ium-4-yl)-2-oxo-2-[2-[4-(phenylcarbamoylamino)phenyl]hydrazinyl]acetamide is O=C(Nc1ccccc1)Nc1ccc(NNC(=O)C(=O)Nc2cc[n+](Cc3ccccc3)cc2)cc1.
What is the InChIKey of N-(1-benzylpyridin-1-ium-4-yl)-2-oxo-2-[2-[4-(phenylcarbamoylamino)phenyl]hydrazinyl]acetamide?
The InChIKey is CSQRCQWQAWSATN-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H24N6O3/c34-25(28-23-15-17-33(18-16-23)19-20-7-3-1-4-8-20)26(35)32-31-24-13-11-22(12-14-24)30-27(36)29-21-9-5-2-6-10-21/h1-18H,19H2,(H4,29,30,31,32,34,35,36)/p+1.
What are the key properties of N-(1-benzylpyridin-1-ium-4-yl)-2-oxo-2-[2-[4-(phenylcarbamoylamino)phenyl]hydrazinyl]acetamide?
N-(1-benzylpyridin-1-ium-4-yl)-2-oxo-2-[2-[4-(phenylcarbamoylamino)phenyl]hydrazinyl]acetamide has a molecular weight of 481.54 g/mol, XLogP of 3.75, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyridin-1-ium-4-yl)-2-oxo-2-[2-[4-(phenylcarbamoylamino)phenyl]hydrazinyl]acetamide is sourced from PubChem (CID 20669770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).