N-benzyl-N-ethyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide

C20H30N6O — CID 111904893

IUPACN-benzyl-N-ethyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)N(CC)Cc1ccccc1)NCCCn1cccn1
InChIInChI=1S/C20H30N6O/c1-3-21-20(22-12-8-14-26-15-9-13-24-26)23-16-19(27)25(4-2)17-18-10-6-5-7-11-18/h5-7,9-11,13,15H,3-4,8,12,14,16-17H2,1-2H3,(H2,21,22,23)
InChIKeyBLYAAPWZWMMXHD-UHFFFAOYSA-N
MW370.50 g/mol
LogP1.88
Rot. Bonds10

About N-benzyl-N-ethyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide

N-benzyl-N-ethyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide (PubChem CID 111904893) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
PubChem CID111904893
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC NameN-benzyl-N-ethyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)N(CC)Cc1ccccc1)NCCCn1cccn1
InChIInChI=1S/C20H30N6O/c1-3-21-20(22-12-8-14-26-15-9-13-24-26)23-16-19(27)25(4-2)17-18-10-6-5-7-11-18/h5-7,9-11,13,15H,3-4,8,12,14,16-17H2,1-2H3,(H2,21,22,23)
InChIKeyBLYAAPWZWMMXHD-UHFFFAOYSA-N
XLogP1.88
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.88
H-Bond Donors ≤ 52
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

2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986
2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111905250
N-benzyl-N-ethyl-2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]acetamide;hydroiodide
CID 110939561
1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111200019
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111365781
N-[2-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927262
N-benzyl-N-ethyl-2-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111349051
2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111904435
N-benzyl-N-ethyl-2-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111338904
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906736
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
2-[[[(1-benzylpiperidin-4-yl)amino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365778

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide?
The IUPAC name of N-benzyl-N-ethyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide (CID 111904893) is N-benzyl-N-ethyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide.
What is the SMILES notation for N-benzyl-N-ethyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide?
The canonical SMILES for N-benzyl-N-ethyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide is CCN/C(=N\CC(=O)N(CC)Cc1ccccc1)NCCCn1cccn1.
What is the InChIKey of N-benzyl-N-ethyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide?
The InChIKey is BLYAAPWZWMMXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O/c1-3-21-20(22-12-8-14-26-15-9-13-24-26)23-16-19(27)25(4-2)17-18-10-6-5-7-11-18/h5-7,9-11,13,15H,3-4,8,12,14,16-17H2,1-2H3,(H2,21,22,23).
What are the key properties of N-benzyl-N-ethyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide?
N-benzyl-N-ethyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide has a molecular weight of 370.50 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2-[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide is sourced from PubChem (CID 111904893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).