3,4-diethoxy-N-[N-(3-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

C27H35N5O3 — CID 46293545

IUPAC3,4-diethoxy-N-[N-(3-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCCOc1ccc(C(=O)N/C(=N\Cc2c(C)nn(C)c2C)Nc2cccc(CC)c2)cc1OCC
InChIInChI=1S/C27H35N5O3/c1-7-20-11-10-12-22(15-20)29-27(28-17-23-18(4)31-32(6)19(23)5)30-26(33)21-13-14-24(34-8-2)25(16-21)35-9-3/h10-16H,7-9,17H2,1-6H3,(H2,28,29,30,33)
InChIKeyGQNRFRMHJRRJLV-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.79
Rot. Bonds9

About 3,4-diethoxy-N-[N-(3-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide

3,4-diethoxy-N-[N-(3-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (PubChem CID 46293545) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 3,4-diethoxy-N-[N-(3-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-[N-(3-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
PubChem CID46293545
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name3,4-diethoxy-N-[N-(3-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
SMILESCCOc1ccc(C(=O)N/C(=N\Cc2c(C)nn(C)c2C)Nc2cccc(CC)c2)cc1OCC
InChIInChI=1S/C27H35N5O3/c1-7-20-11-10-12-22(15-20)29-27(28-17-23-18(4)31-32(6)19(23)5)30-26(33)21-13-14-24(34-8-2)25(16-21)35-9-3/h10-16H,7-9,17H2,1-6H3,(H2,28,29,30,33)
InChIKeyGQNRFRMHJRRJLV-UHFFFAOYSA-N
XLogP4.79
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.79
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-(2,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-diethoxybenzamide
CID 46293541
3,4-dimethoxy-N-[N-(3-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293386
4-tert-butyl-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293340
N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3-fluorobenzamide
CID 46293613
4-acetamido-N-[N-(3-fluorophenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293529
3,4-dimethoxy-N-[N-(2-methoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293395
4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293353
N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 46293459
4-acetamido-N-[N-(3-methylsulfanylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293526
2-bromo-N-[N-(3-methylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293626
4-acetamido-N-[N-(3,5-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide
CID 46293527
N-[N-(2-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,5-dimethylbenzamide
CID 46293581

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-[N-(3-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The IUPAC name of 3,4-diethoxy-N-[N-(3-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide (CID 46293545) is 3,4-diethoxy-N-[N-(3-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 3,4-diethoxy-N-[N-(3-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The canonical SMILES for 3,4-diethoxy-N-[N-(3-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is CCOc1ccc(C(=O)N/C(=N\Cc2c(C)nn(C)c2C)Nc2cccc(CC)c2)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-[N-(3-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
The InChIKey is GQNRFRMHJRRJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-7-20-11-10-12-22(15-20)29-27(28-17-23-18(4)31-32(6)19(23)5)30-26(33)21-13-14-24(34-8-2)25(16-21)35-9-3/h10-16H,7-9,17H2,1-6H3,(H2,28,29,30,33).
What are the key properties of 3,4-diethoxy-N-[N-(3-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide?
3,4-diethoxy-N-[N-(3-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide has a molecular weight of 477.61 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-[N-(3-ethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 46293545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).