N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide

C19H28N6O2 — CID 111895995

IUPACN-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)NCCOCC
InChIInChI=1S/C19H28N6O2/c1-3-20-19(21-10-12-27-4-2)22-14-16-7-5-8-17(13-16)24-18(26)15-25-11-6-9-23-25/h5-9,11,13H,3-4,10,12,14-15H2,1-2H3,(H,24,26)(H2,20,21,22)
InChIKeyOTRQQUHBMIECDX-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.61
Rot. Bonds10

About N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide

N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide (PubChem CID 111895995) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound NameN-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
PubChem CID111895995
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC NameN-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)NCCOCC
InChIInChI=1S/C19H28N6O2/c1-3-20-19(21-10-12-27-4-2)22-14-16-7-5-8-17(13-16)24-18(26)15-25-11-6-9-23-25/h5-9,11,13H,3-4,10,12,14-15H2,1-2H3,(H,24,26)(H2,20,21,22)
InChIKeyOTRQQUHBMIECDX-UHFFFAOYSA-N
XLogP1.61
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 110942900
N-[3-[[[ethylamino(propylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111227181
N-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111134217
N-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111905523
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111128460
N-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111169321
N-[3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111648873
N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111605820
N-[2-[[N-ethyl-N'-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927706
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111896011
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111896476
2-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111895698

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The IUPAC name of N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide (CID 111895995) is N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide.
What is the SMILES notation for N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The canonical SMILES for N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide is CCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)NCCOCC.
What is the InChIKey of N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
The InChIKey is OTRQQUHBMIECDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-3-20-19(21-10-12-27-4-2)22-14-16-7-5-8-17(13-16)24-18(26)15-25-11-6-9-23-25/h5-9,11,13H,3-4,10,12,14-15H2,1-2H3,(H,24,26)(H2,20,21,22).
What are the key properties of N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide?
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide has a molecular weight of 372.47 g/mol, XLogP of 1.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 111895995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).