N-[2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide

C24H30N6O — CID 111852176

IUPACN-[2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCCNC(=O)c1cccc(C)c1
InChIInChI=1S/C24H30N6O/c1-3-25-24(27-14-13-26-23(31)20-11-6-8-19(2)16-20)28-17-21-9-4-5-10-22(21)18-30-15-7-12-29-30/h4-12,15-16H,3,13-14,17-18H2,1-2H3,(H,26,31)(H2,25,27,28)
InChIKeyXGDIFQWYCYJTSP-UHFFFAOYSA-N
MW418.55 g/mol
LogP2.72
Rot. Bonds9

About N-[2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide

N-[2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide (PubChem CID 111852176) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
PubChem CID111852176
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC NameN-[2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCCNC(=O)c1cccc(C)c1
InChIInChI=1S/C24H30N6O/c1-3-25-24(27-14-13-26-23(31)20-11-6-8-19(2)16-20)28-17-21-9-4-5-10-22(21)18-30-15-7-12-29-30/h4-12,15-16H,3,13-14,17-18H2,1-2H3,(H,26,31)(H2,25,27,28)
InChIKeyXGDIFQWYCYJTSP-UHFFFAOYSA-N
XLogP2.72
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111374654
N,N-diethyl-3-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111851536
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111849706
1-ethyl-3-(2-methylsulfonylethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111849693
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851510
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111394747
ethyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111851225
N-tert-butyl-3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide
CID 111851246
methyl 7-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate
CID 111851222
3-methyl-N-(3-pyrazol-1-ylpropyl)benzamide
CID 19332230
1-ethyl-3-(2-methylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111179235

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide (CID 111852176) is N-[2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCCNC(=O)c1cccc(C)c1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide?
The InChIKey is XGDIFQWYCYJTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-3-25-24(27-14-13-26-23(31)20-11-6-8-19(2)16-20)28-17-21-9-4-5-10-22(21)18-30-15-7-12-29-30/h4-12,15-16H,3,13-14,17-18H2,1-2H3,(H,26,31)(H2,25,27,28).
What are the key properties of N-[2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide?
N-[2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide has a molecular weight of 418.55 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 111852176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).