N-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide

C24H36N6O — CID 111951337

IUPACN-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCCC2)c1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C24H36N6O/c1-5-25-24(27-16-22-17(2)29-30(4)18(22)3)26-15-19-10-9-13-21(14-19)28-23(31)20-11-7-6-8-12-20/h9-10,13-14,20H,5-8,11-12,15-16H2,1-4H3,(H,28,31)(H2,25,26,27)
InChIKeyPZMABYSDVCLVAM-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.81
Rot. Bonds7

About N-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide

N-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide (PubChem CID 111951337) has the molecular formula C24H36N6O and a molecular weight of 424.59 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide
PubChem CID111951337
Molecular FormulaC24H36N6O
Molecular Weight424.59 g/mol
Exact Mass424.30
IUPAC NameN-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCCC2)c1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C24H36N6O/c1-5-25-24(27-16-22-17(2)29-30(4)18(22)3)26-15-19-10-9-13-21(14-19)28-23(31)20-11-7-6-8-12-20/h9-10,13-14,20H,5-8,11-12,15-16H2,1-4H3,(H,28,31)(H2,25,26,27)
InChIKeyPZMABYSDVCLVAM-UHFFFAOYSA-N
XLogP3.81
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.81
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'}

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Related Compounds

N-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111951903
N-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111952189
N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111955960
N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111901141
N-ethyl-3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111950785
N-[3-[[[ethylamino-[(3-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111250181
N-[3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111359243
N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 110981162
N-[3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111183177
1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952193
N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111174939
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-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide (CID 111951337) is N-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide is CCN/C(=N\Cc1cccc(NC(=O)C2CCCCC2)c1)NCc1c(C)nn(C)c1C.
What is the InChIKey of N-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide?
The InChIKey is PZMABYSDVCLVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O/c1-5-25-24(27-16-22-17(2)29-30(4)18(22)3)26-15-19-10-9-13-21(14-19)28-23(31)20-11-7-6-8-12-20/h9-10,13-14,20H,5-8,11-12,15-16H2,1-4H3,(H,28,31)(H2,25,26,27).
What are the key properties of N-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide?
N-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide has a molecular weight of 424.59 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[(1,3,5-trimethylpyrazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 111951337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).