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

C20H31IN6O2 — CID 111605820

IUPACN-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)NCC(C)(C)OC.I
InChIInChI=1S/C20H30N6O2.HI/c1-5-21-19(23-15-20(2,3)28-4)22-13-16-8-6-9-17(12-16)25-18(27)14-26-11-7-10-24-26;/h6-12H,5,13-15H2,1-4H3,(H,25,27)(H2,21,22,23);1H
InChIKeyIFXWUYJZMPYGEG-UHFFFAOYSA-N
MW514.41 g/mol
LogP2.62
Rot. Bonds9

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

N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide (PubChem CID 111605820) has the molecular formula C20H31IN6O2 and a molecular weight of 514.41 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
PubChem CID111605820
Molecular FormulaC20H31IN6O2
Molecular Weight514.41 g/mol
Exact Mass514.16
IUPAC NameN-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)NCC(C)(C)OC.I
InChIInChI=1S/C20H30N6O2.HI/c1-5-21-19(23-15-20(2,3)28-4)22-13-16-8-6-9-17(12-16)25-18(27)14-26-11-7-10-24-26;/h6-12H,5,13-15H2,1-4H3,(H,25,27)(H2,21,22,23);1H
InChIKeyIFXWUYJZMPYGEG-UHFFFAOYSA-N
XLogP2.62
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

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CID 111581543
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-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111895995
N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]butanamide
CID 111607111
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111128460
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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-[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-[2-[[N-ethyl-N'-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide (CID 111605820) is N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)NCC(C)(C)OC.I.
What is the InChIKey of N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
The InChIKey is IFXWUYJZMPYGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2.HI/c1-5-21-19(23-15-20(2,3)28-4)22-13-16-8-6-9-17(12-16)25-18(27)14-26-11-7-10-24-26;/h6-12H,5,13-15H2,1-4H3,(H,25,27)(H2,21,22,23);1H.
What are the key properties of N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?
N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide is sourced from PubChem (CID 111605820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).