N-tert-butyl-3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide

C26H34N6O — CID 111851246

IUPACN-tert-butyl-3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C26H34N6O/c1-5-27-25(28-17-20-10-8-13-21(16-20)24(33)31-26(2,3)4)29-18-22-11-6-7-12-23(22)19-32-15-9-14-30-32/h6-16H,5,17-19H2,1-4H3,(H,31,33)(H2,27,28,29)
InChIKeyYKROSUJXZUKWAB-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.71
Rot. Bonds8

About N-tert-butyl-3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide

N-tert-butyl-3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide (PubChem CID 111851246) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is N-tert-butyl-3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide
PubChem CID111851246
Molecular FormulaC26H34N6O
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC NameN-tert-butyl-3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C26H34N6O/c1-5-27-25(28-17-20-10-8-13-21(16-20)24(33)31-26(2,3)4)29-18-22-11-6-7-12-23(22)19-32-15-9-14-30-32/h6-16H,5,17-19H2,1-4H3,(H,31,33)(H2,27,28,29)
InChIKeyYKROSUJXZUKWAB-UHFFFAOYSA-N
XLogP3.71
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.71
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

3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111849706
N-tert-butyl-3-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111266680
N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111850953
N-tert-butyl-3-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111903514
1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110967433
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851305
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111266184
N-tert-butyl-2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111382595
N-tert-butyl-3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110982476
N-tert-butyl-3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111899450
N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111850648
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111233519

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-tert-butyl-3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide (CID 111851246) is N-tert-butyl-3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-tert-butyl-3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-tert-butyl-3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1cccc(C(=O)NC(C)(C)C)c1)NCc1ccccc1Cn1cccn1.
What is the InChIKey of N-tert-butyl-3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide?
The InChIKey is YKROSUJXZUKWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O/c1-5-27-25(28-17-20-10-8-13-21(16-20)24(33)31-26(2,3)4)29-18-22-11-6-7-12-23(22)19-32-15-9-14-30-32/h6-16H,5,17-19H2,1-4H3,(H,31,33)(H2,27,28,29).
What are the key properties of N-tert-butyl-3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide?
N-tert-butyl-3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide has a molecular weight of 446.60 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111851246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).