2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3,5-dimethyl-N-(5-methyl-2-pyridinyl)benzamide

C23H23N5O3 — CID 142051419

IUPAC2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3,5-dimethyl-N-(5-methyl-2-pyridinyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(C)cc(C)c2NC(=O)c2ccc(/C(N)=N\O)cc2)nc1
InChIInChI=1S/C23H23N5O3/c1-13-4-9-19(25-12-13)26-23(30)18-11-14(2)10-15(3)20(18)27-22(29)17-7-5-16(6-8-17)21(24)28-31/h4-12,31H,1-3H3,(H2,24,28)(H,27,29)(H,25,26,30)
InChIKeyWAVSCTPKPLXMNL-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.61
Rot. Bonds5

About 2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3,5-dimethyl-N-(5-methyl-2-pyridinyl)benzamide

2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3,5-dimethyl-N-(5-methyl-2-pyridinyl)benzamide (PubChem CID 142051419) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3,5-dimethyl-N-(5-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3,5-dimethyl-N-(5-methyl-2-pyridinyl)benzamide
PubChem CID142051419
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3,5-dimethyl-N-(5-methyl-2-pyridinyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(C)cc(C)c2NC(=O)c2ccc(/C(N)=N\O)cc2)nc1
InChIInChI=1S/C23H23N5O3/c1-13-4-9-19(25-12-13)26-23(30)18-11-14(2)10-15(3)20(18)27-22(29)17-7-5-16(6-8-17)21(24)28-31/h4-12,31H,1-3H3,(H2,24,28)(H,27,29)(H,25,26,30)
InChIKeyWAVSCTPKPLXMNL-UHFFFAOYSA-N
XLogP3.61
TPSA129.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.61
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-pyridinyl)-3-hydroxy-5-methyl-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide
CID 89063265
N-[5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]benzamide
CID 74018813
N-(2,6-dimethylphenyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43333180
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]benzamide
CID 18727842
[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]carbamic acid
CID 135183930
4-bromo-3-methyl-N-(5-methyl-2-pyridinyl)benzamide
CID 113338779
3,4-dimethoxy-N-(5-methyl-2-pyridinyl)benzamide;hydrochloride
CID 163326261
4-[(Z)-N'-hydroxycarbamimidoyl]-N-(5-methyl-3-pyridinyl)benzamide
CID 107586259
N-(5-methyl-2-pyridinyl)-4-methylsulfonylbenzamide
CID 16583790
N-(2,4-dimethylphenyl)-5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide
CID 77005087
3,5-dichloro-N-(5-methyl-2-pyridinyl)benzamide
CID 5063171
3,5-dibromo-N-(5-methyl-2-pyridinyl)benzamide
CID 103907650

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3,5-dimethyl-N-(5-methyl-2-pyridinyl)benzamide?
The IUPAC name of 2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3,5-dimethyl-N-(5-methyl-2-pyridinyl)benzamide (CID 142051419) is 2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3,5-dimethyl-N-(5-methyl-2-pyridinyl)benzamide.
What is the SMILES notation for 2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3,5-dimethyl-N-(5-methyl-2-pyridinyl)benzamide?
The canonical SMILES for 2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3,5-dimethyl-N-(5-methyl-2-pyridinyl)benzamide is Cc1ccc(NC(=O)c2cc(C)cc(C)c2NC(=O)c2ccc(/C(N)=N\O)cc2)nc1.
What is the InChIKey of 2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3,5-dimethyl-N-(5-methyl-2-pyridinyl)benzamide?
The InChIKey is WAVSCTPKPLXMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-13-4-9-19(25-12-13)26-23(30)18-11-14(2)10-15(3)20(18)27-22(29)17-7-5-16(6-8-17)21(24)28-31/h4-12,31H,1-3H3,(H2,24,28)(H,27,29)(H,25,26,30).
What are the key properties of 2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3,5-dimethyl-N-(5-methyl-2-pyridinyl)benzamide?
2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3,5-dimethyl-N-(5-methyl-2-pyridinyl)benzamide has a molecular weight of 417.47 g/mol, XLogP of 3.61, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]-3,5-dimethyl-N-(5-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 142051419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).