2-chloro-N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide

C24H28ClN5O2 — CID 46294215

IUPAC2-chloro-N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide
SMILESCCn1nc(C)c(CC/N=C(\NC(=O)c2ccccc2Cl)Nc2cccc(OC)c2)c1C
InChIInChI=1S/C24H28ClN5O2/c1-5-30-17(3)20(16(2)29-30)13-14-26-24(27-18-9-8-10-19(15-18)32-4)28-23(31)21-11-6-7-12-22(21)25/h6-12,15H,5,13-14H2,1-4H3,(H2,26,27,28,31)
InChIKeyFONJEMUAIZCEOQ-UHFFFAOYSA-N
MW453.97 g/mol
LogP4.62
Rot. Bonds7

About 2-chloro-N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide

2-chloro-N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide (PubChem CID 46294215) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is 2-chloro-N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide
PubChem CID46294215
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC Name2-chloro-N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide
SMILESCCn1nc(C)c(CC/N=C(\NC(=O)c2ccccc2Cl)Nc2cccc(OC)c2)c1C
InChIInChI=1S/C24H28ClN5O2/c1-5-30-17(3)20(16(2)29-30)13-14-26-24(27-18-9-8-10-19(15-18)32-4)28-23(31)21-11-6-7-12-22(21)25/h6-12,15H,5,13-14H2,1-4H3,(H2,26,27,28,31)
InChIKeyFONJEMUAIZCEOQ-UHFFFAOYSA-N
XLogP4.62
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.62
H-Bond Donors ≤ 52
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-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2-methylbenzamide
CID 46294333
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2,3-dimethoxybenzamide
CID 46294328
2-chloro-N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(3-methylphenyl)carbamimidoyl]benzamide
CID 46293180
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-ethylphenyl)carbamimidoyl]-4-methoxybenzamide
CID 46294323
N-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3,5-dimethylbenzamide
CID 46294562
N-[N-(4-chloro-2-methylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methoxybenzamide
CID 46294505
N-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 46294557
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide
CID 46294276
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(3-methylphenyl)carbamimidoyl]-2-methylbenzamide
CID 46293230
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(3-methoxyphenyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293004
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]-4-methylbenzamide
CID 46294350
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3,4-dimethoxybenzamide
CID 46294275

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide?
The IUPAC name of 2-chloro-N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide (CID 46294215) is 2-chloro-N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide.
What is the SMILES notation for 2-chloro-N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide?
The canonical SMILES for 2-chloro-N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide is CCn1nc(C)c(CC/N=C(\NC(=O)c2ccccc2Cl)Nc2cccc(OC)c2)c1C.
What is the InChIKey of 2-chloro-N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide?
The InChIKey is FONJEMUAIZCEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c1-5-30-17(3)20(16(2)29-30)13-14-26-24(27-18-9-8-10-19(15-18)32-4)28-23(31)21-11-6-7-12-22(21)25/h6-12,15H,5,13-14H2,1-4H3,(H2,26,27,28,31).
What are the key properties of 2-chloro-N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide?
2-chloro-N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide has a molecular weight of 453.97 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-methoxyphenyl)carbamimidoyl]benzamide is sourced from PubChem (CID 46294215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).