1-anilino-1-(1-phenacylpyridin-1-ium-3-carbonyl)urea

C21H19N4O3+ — CID 87959157

IUPAC1-anilino-1-(1-phenacylpyridin-1-ium-3-carbonyl)urea
SMILESNC(=O)N(Nc1ccccc1)C(=O)c1ccc[n+](CC(=O)c2ccccc2)c1
InChIInChI=1S/C21H18N4O3/c22-21(28)25(23-18-11-5-2-6-12-18)20(27)17-10-7-13-24(14-17)15-19(26)16-8-3-1-4-9-16/h1-14,23H,15H2,(H-,22,28)/p+1
InChIKeyDSMHWIIHAJQVMQ-UHFFFAOYSA-O
MW375.41 g/mol
LogP2.40
Rot. Bonds6

About 1-anilino-1-(1-phenacylpyridin-1-ium-3-carbonyl)urea

1-anilino-1-(1-phenacylpyridin-1-ium-3-carbonyl)urea (PubChem CID 87959157) has the molecular formula C21H19N4O3+ and a molecular weight of 375.41 g/mol. Its IUPAC name is 1-anilino-1-(1-phenacylpyridin-1-ium-3-carbonyl)urea.

Molecular Properties

Compound Name1-anilino-1-(1-phenacylpyridin-1-ium-3-carbonyl)urea
PubChem CID87959157
Molecular FormulaC21H19N4O3+
Molecular Weight375.41 g/mol
Exact Mass375.15
IUPAC Name1-anilino-1-(1-phenacylpyridin-1-ium-3-carbonyl)urea
SMILESNC(=O)N(Nc1ccccc1)C(=O)c1ccc[n+](CC(=O)c2ccccc2)c1
InChIInChI=1S/C21H18N4O3/c22-21(28)25(23-18-11-5-2-6-12-18)20(27)17-10-7-13-24(14-17)15-19(26)16-8-3-1-4-9-16/h1-14,23H,15H2,(H-,22,28)/p+1
InChIKeyDSMHWIIHAJQVMQ-UHFFFAOYSA-O
XLogP2.40
TPSA96.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-phenacylpyridin-1-ium-3-yl)benzamide
CID 3104420
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007432
1-(2-amino-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboxamide;hydrochloride
CID 126959733
N-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]benzamide iodide
CID 126467738
2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide
CID 126959206
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007433
1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid
CID 11473170
1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831503
1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide
CID 11473169

Frequently Asked Questions

What is the IUPAC name of 1-anilino-1-(1-phenacylpyridin-1-ium-3-carbonyl)urea?
The IUPAC name of 1-anilino-1-(1-phenacylpyridin-1-ium-3-carbonyl)urea (CID 87959157) is 1-anilino-1-(1-phenacylpyridin-1-ium-3-carbonyl)urea.
What is the SMILES notation for 1-anilino-1-(1-phenacylpyridin-1-ium-3-carbonyl)urea?
The canonical SMILES for 1-anilino-1-(1-phenacylpyridin-1-ium-3-carbonyl)urea is NC(=O)N(Nc1ccccc1)C(=O)c1ccc[n+](CC(=O)c2ccccc2)c1.
What is the InChIKey of 1-anilino-1-(1-phenacylpyridin-1-ium-3-carbonyl)urea?
The InChIKey is DSMHWIIHAJQVMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18N4O3/c22-21(28)25(23-18-11-5-2-6-12-18)20(27)17-10-7-13-24(14-17)15-19(26)16-8-3-1-4-9-16/h1-14,23H,15H2,(H-,22,28)/p+1.
What are the key properties of 1-anilino-1-(1-phenacylpyridin-1-ium-3-carbonyl)urea?
1-anilino-1-(1-phenacylpyridin-1-ium-3-carbonyl)urea has a molecular weight of 375.41 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-1-(1-phenacylpyridin-1-ium-3-carbonyl)urea is sourced from PubChem (CID 87959157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).