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

C25H31N5O — CID 46294258

IUPACN-[N-(2,5-dimethylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
SMILESCCn1nc(C)c(CC/N=C(\NC(=O)c2ccccc2)Nc2cc(C)ccc2C)c1C
InChIInChI=1S/C25H31N5O/c1-6-30-20(5)22(19(4)29-30)14-15-26-25(27-23-16-17(2)12-13-18(23)3)28-24(31)21-10-8-7-9-11-21/h7-13,16H,6,14-15H2,1-5H3,(H2,26,27,28,31)
InChIKeyLVXSVKYUTWHGHG-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.58
Rot. Bonds6

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

N-[N-(2,5-dimethylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide (PubChem CID 46294258) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is N-[N-(2,5-dimethylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide.

Molecular Properties

Compound NameN-[N-(2,5-dimethylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
PubChem CID46294258
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC NameN-[N-(2,5-dimethylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
SMILESCCn1nc(C)c(CC/N=C(\NC(=O)c2ccccc2)Nc2cc(C)ccc2C)c1C
InChIInChI=1S/C25H31N5O/c1-6-30-20(5)22(19(4)29-30)14-15-26-25(27-23-16-17(2)12-13-18(23)3)28-24(31)21-10-8-7-9-11-21/h7-13,16H,6,14-15H2,1-5H3,(H2,26,27,28,31)
InChIKeyLVXSVKYUTWHGHG-UHFFFAOYSA-N
XLogP4.58
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-2-methylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methoxybenzamide
CID 46294505
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methylphenyl)carbamimidoyl]-3,4-dimethoxybenzamide
CID 46294275
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(4-methylphenyl)carbamimidoyl]-3-methylbenzamide
CID 46293039
4-chloro-N-[N-(2,4-dimethylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294581
N-[N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(3-ethylphenyl)carbamimidoyl]-4-methoxybenzamide
CID 46294323
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'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N-(4-methoxyphenyl)carbamimidoyl]-2-methylbenzamide
CID 46294333
4-tert-butyl-N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxy-5-methylphenyl)carbamimidoyl]benzamide
CID 46292910
N-[N'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxy-5-methylphenyl)carbamimidoyl]-3-fluorobenzamide
CID 46293156

Frequently Asked Questions

What is the IUPAC name of N-[N-(2,5-dimethylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide?
The IUPAC name of N-[N-(2,5-dimethylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide (CID 46294258) is N-[N-(2,5-dimethylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide.
What is the SMILES notation for N-[N-(2,5-dimethylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide?
The canonical SMILES for N-[N-(2,5-dimethylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide is CCn1nc(C)c(CC/N=C(\NC(=O)c2ccccc2)Nc2cc(C)ccc2C)c1C.
What is the InChIKey of N-[N-(2,5-dimethylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide?
The InChIKey is LVXSVKYUTWHGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-6-30-20(5)22(19(4)29-30)14-15-26-25(27-23-16-17(2)12-13-18(23)3)28-24(31)21-10-8-7-9-11-21/h7-13,16H,6,14-15H2,1-5H3,(H2,26,27,28,31).
What are the key properties of N-[N-(2,5-dimethylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide?
N-[N-(2,5-dimethylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide has a molecular weight of 417.56 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(2,5-dimethylphenyl)-N'-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46294258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).