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

C20H31IN6O — CID 111128460

IUPACN-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
SMILESCCCCCN/C(=N/Cc1cccc(NC(=O)Cn2cccn2)c1)NCC.I
InChIInChI=1S/C20H30N6O.HI/c1-3-5-6-11-22-20(21-4-2)23-15-17-9-7-10-18(14-17)25-19(27)16-26-13-8-12-24-26;/h7-10,12-14H,3-6,11,15-16H2,1-2H3,(H,25,27)(H2,21,22,23);1H
InChIKeyOFARQHIHYNVNEF-UHFFFAOYSA-N
MW498.41 g/mol
LogP3.39
Rot. Bonds10

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

N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide (PubChem CID 111128460) has the molecular formula C20H31IN6O and a molecular weight of 498.41 g/mol. Its IUPAC name is N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
PubChem CID111128460
Molecular FormulaC20H31IN6O
Molecular Weight498.41 g/mol
Exact Mass498.16
IUPAC NameN-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
SMILESCCCCCN/C(=N/Cc1cccc(NC(=O)Cn2cccn2)c1)NCC.I
InChIInChI=1S/C20H30N6O.HI/c1-3-5-6-11-22-20(21-4-2)23-15-17-9-7-10-18(14-17)25-19(27)16-26-13-8-12-24-26;/h7-10,12-14H,3-6,11,15-16H2,1-2H3,(H,25,27)(H2,21,22,23);1H
InChIKeyOFARQHIHYNVNEF-UHFFFAOYSA-N
XLogP3.39
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 53.39
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[ethylamino(propylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111227181
N-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111905523
N-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111134217
N-[3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 110942900
N-[3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111648873
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111895995
N-[2-[[N-ethyl-N'-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927706
N-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111169321
N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111605820
N-[3-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111160878
N-[3-[[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111581543
N-[3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111655665

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide (CID 111128460) is N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide is CCCCCN/C(=N/Cc1cccc(NC(=O)Cn2cccn2)c1)NCC.I.
What is the InChIKey of N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
The InChIKey is OFARQHIHYNVNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O.HI/c1-3-5-6-11-22-20(21-4-2)23-15-17-9-7-10-18(14-17)25-19(27)16-26-13-8-12-24-26;/h7-10,12-14H,3-6,11,15-16H2,1-2H3,(H,25,27)(H2,21,22,23);1H.
What are the key properties of N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide is sourced from PubChem (CID 111128460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).