N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide

C20H29IN6O — CID 111955960

IUPACN-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCc1ccnn1C.I
InChIInChI=1S/C20H28N6O.HI/c1-3-21-20(23-14-18-10-11-24-26(18)2)22-13-15-6-4-9-17(12-15)25-19(27)16-7-5-8-16;/h4,6,9-12,16H,3,5,7-8,13-14H2,1-2H3,(H,25,27)(H2,21,22,23);1H
InChIKeyBRDUMAKQVMWGOG-UHFFFAOYSA-N
MW496.40 g/mol
LogP3.03
Rot. Bonds7

About N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide

N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (PubChem CID 111955960) has the molecular formula C20H29IN6O and a molecular weight of 496.40 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
PubChem CID111955960
Molecular FormulaC20H29IN6O
Molecular Weight496.40 g/mol
Exact Mass496.14
IUPAC NameN-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCc1ccnn1C.I
InChIInChI=1S/C20H28N6O.HI/c1-3-21-20(23-14-18-10-11-24-26(18)2)22-13-15-6-4-9-17(12-15)25-19(27)16-7-5-8-16;/h4,6,9-12,16H,3,5,7-8,13-14H2,1-2H3,(H,25,27)(H2,21,22,23);1H
InChIKeyBRDUMAKQVMWGOG-UHFFFAOYSA-N
XLogP3.03
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 53.03
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111955606
N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111850648
N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111901141
N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111870181
N-[3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111359243
N-[3-[[[ethylamino-[(5-ethyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111533816
N-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111951337
N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111174939
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111129568
N-[3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111182894
N-[3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111183177
N-[3-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111929758

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (CID 111955960) is N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCc1ccnn1C.I.
What is the InChIKey of N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The InChIKey is BRDUMAKQVMWGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O.HI/c1-3-21-20(23-14-18-10-11-24-26(18)2)22-13-15-6-4-9-17(12-15)25-19(27)16-7-5-8-16;/h4,6,9-12,16H,3,5,7-8,13-14H2,1-2H3,(H,25,27)(H2,21,22,23);1H.
What are the key properties of N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide has a molecular weight of 496.40 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is sourced from PubChem (CID 111955960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).