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

C23H28N6O — CID 111850984

IUPACN-benzyl-2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCC(=O)NCc1ccccc1
InChIInChI=1S/C23H28N6O/c1-2-24-23(27-17-22(30)25-15-19-9-4-3-5-10-19)26-16-20-11-6-7-12-21(20)18-29-14-8-13-28-29/h3-14H,2,15-18H2,1H3,(H,25,30)(H2,24,26,27)
InChIKeyBMHUKYPNPCKOSF-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.30
Rot. Bonds9

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

N-benzyl-2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 111850984) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is N-benzyl-2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
PubChem CID111850984
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC NameN-benzyl-2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCCN/C(=N\Cc1ccccc1Cn1cccn1)NCC(=O)NCc1ccccc1
InChIInChI=1S/C23H28N6O/c1-2-24-23(27-17-22(30)25-15-19-9-4-3-5-10-19)26-16-20-11-6-7-12-21(20)18-29-14-8-13-28-29/h3-14H,2,15-18H2,1H3,(H,25,30)(H2,24,26,27)
InChIKeyBMHUKYPNPCKOSF-UHFFFAOYSA-N
XLogP2.30
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.30
H-Bond Donors ≤ 53
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-tert-butyl-2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111382595
1-ethyl-3-(2-methylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111179235
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
1-ethyl-3-propan-2-yl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125273
1-ethyl-3-(2-methylsulfonylethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111849693
N,N-diethyl-3-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111851536
1-ethyl-3-(4-phenylmethoxybutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852210
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111850914
N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111850953
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111394747
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111233519
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850996

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-benzyl-2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (CID 111850984) is N-benzyl-2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-benzyl-2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-benzyl-2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is CCN/C(=N\Cc1ccccc1Cn1cccn1)NCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is BMHUKYPNPCKOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-2-24-23(27-17-22(30)25-15-19-9-4-3-5-10-19)26-16-20-11-6-7-12-21(20)18-29-14-8-13-28-29/h3-14H,2,15-18H2,1H3,(H,25,30)(H2,24,26,27).
What are the key properties of N-benzyl-2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
N-benzyl-2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 404.52 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111850984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).