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

C23H27N5O2 — CID 46294654

IUPACN-[N-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
SMILESCOc1ccc(N/C(=N/CCc2c(C)nn(C)c2C)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H27N5O2/c1-16-21(17(2)28(3)27-16)14-15-24-23(25-19-10-12-20(30-4)13-11-19)26-22(29)18-8-6-5-7-9-18/h5-13H,14-15H2,1-4H3,(H2,24,25,26,29)
InChIKeyLJKQDWZVCDXKNZ-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.49
Rot. Bonds6

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

N-[N-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide (PubChem CID 46294654) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[N-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide.

Molecular Properties

Compound NameN-[N-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
PubChem CID46294654
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC NameN-[N-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
SMILESCOc1ccc(N/C(=N/CCc2c(C)nn(C)c2C)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H27N5O2/c1-16-21(17(2)28(3)27-16)14-15-24-23(25-19-10-12-20(30-4)13-11-19)26-22(29)18-8-6-5-7-9-18/h5-13H,14-15H2,1-4H3,(H2,24,25,26,29)
InChIKeyLJKQDWZVCDXKNZ-UHFFFAOYSA-N
XLogP3.49
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.49
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-(4-ethoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294523
N-[N-(3-chlorophenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294644
N-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3,5-dimethylbenzamide
CID 46294562
N-[N-(4-ethoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
CID 46294521
N-[N-(3-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 46294557
3-chloro-N-[N-(4-methylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294611
N-[N-(2-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-methylbenzamide
CID 46294666
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-(3-ethylphenyl)carbamimidoyl]-4-methoxybenzamide
CID 46294323
4-fluoro-N-[N-(2-fluorophenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294688
N-[N-(2,3-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-4-methoxybenzamide
CID 46293762
N-[N-(3-bromophenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-3,5-dimethylbenzamide
CID 46294792

Frequently Asked Questions

What is the IUPAC name of N-[N-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide?
The IUPAC name of N-[N-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide (CID 46294654) is N-[N-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide.
What is the SMILES notation for N-[N-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide?
The canonical SMILES for N-[N-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide is COc1ccc(N/C(=N/CCc2c(C)nn(C)c2C)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[N-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide?
The InChIKey is LJKQDWZVCDXKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-16-21(17(2)28(3)27-16)14-15-24-23(25-19-10-12-20(30-4)13-11-19)26-22(29)18-8-6-5-7-9-18/h5-13H,14-15H2,1-4H3,(H2,24,25,26,29).
What are the key properties of N-[N-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide?
N-[N-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide has a molecular weight of 405.50 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46294654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).