N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3,4-dimethoxybenzamide

C26H33N5O3 — CID 46294275

IUPACN-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3,4-dimethoxybenzamide
SMILESCCn1nc(C)c(CC/N=C(\NC(=O)c2ccc(OC)c(OC)c2)Nc2ccc(C)cc2)c1C
InChIInChI=1S/C26H33N5O3/c1-7-31-19(4)22(18(3)30-31)14-15-27-26(28-21-11-8-17(2)9-12-21)29-25(32)20-10-13-23(33-5)24(16-20)34-6/h8-13,16H,7,14-15H2,1-6H3,(H2,27,28,29,32)
InChIKeyVJYNXSVDNAIDFR-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.29
Rot. Bonds8

About N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3,4-dimethoxybenzamide

N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3,4-dimethoxybenzamide (PubChem CID 46294275) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3,4-dimethoxybenzamide
PubChem CID46294275
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC NameN-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3,4-dimethoxybenzamide
SMILESCCn1nc(C)c(CC/N=C(\NC(=O)c2ccc(OC)c(OC)c2)Nc2ccc(C)cc2)c1C
InChIInChI=1S/C26H33N5O3/c1-7-31-19(4)22(18(3)30-31)14-15-27-26(28-21-11-8-17(2)9-12-21)29-25(32)20-10-13-23(33-5)24(16-20)34-6/h8-13,16H,7,14-15H2,1-6H3,(H2,27,28,29,32)
InChIKeyVJYNXSVDNAIDFR-UHFFFAOYSA-N
XLogP4.29
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methylphenyl)carbamimidoyl]-3-methylbenzamide
CID 46294276
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(2-methoxyphenyl)carbamimidoyl]-4-methylbenzamide
CID 46294350
N-[N-(4-ethoxyphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3-fluorobenzamide
CID 46294165
ethyl 4-[[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-fluorobenzoyl)carbamimidoyl]amino]benzoate
CID 46294268
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyphenyl)carbamimidoyl]-3,4-dimethoxybenzamide
CID 46292952
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-ethylphenyl)carbamimidoyl]-4-methoxybenzamide
CID 46294323
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2,3-dimethoxybenzamide
CID 46294328
N-[N-(3,4-dimethoxyphenyl)-N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293024
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2-methylbenzamide
CID 46294333
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide
CID 46293039
N-[N-(2,5-dimethylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294258
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methoxyphenyl)carbamimidoyl]-3,5-dimethylbenzamide
CID 46293121

Frequently Asked Questions

What is the IUPAC name of N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3,4-dimethoxybenzamide (CID 46294275) is N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3,4-dimethoxybenzamide is CCn1nc(C)c(CC/N=C(\NC(=O)c2ccc(OC)c(OC)c2)Nc2ccc(C)cc2)c1C.
What is the InChIKey of N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3,4-dimethoxybenzamide?
The InChIKey is VJYNXSVDNAIDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-7-31-19(4)22(18(3)30-31)14-15-27-26(28-21-11-8-17(2)9-12-21)29-25(32)20-10-13-23(33-5)24(16-20)34-6/h8-13,16H,7,14-15H2,1-6H3,(H2,27,28,29,32).
What are the key properties of N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3,4-dimethoxybenzamide?
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3,4-dimethoxybenzamide has a molecular weight of 463.58 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 46294275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).