N-[4-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide

C25H32N6O — CID 111851684

IUPACN-[4-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
SMILESCCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C25H32N6O/c1-4-26-25(27-16-20-10-12-23(13-11-20)30-24(32)19(2)3)28-17-21-8-5-6-9-22(21)18-31-15-7-14-29-31/h5-15,19H,4,16-18H2,1-3H3,(H,30,32)(H2,26,27,28)
InChIKeyPYBVUUVOAXUEGG-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.78
Rot. Bonds9

About N-[4-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide

N-[4-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide (PubChem CID 111851684) has the molecular formula C25H32N6O and a molecular weight of 432.57 g/mol. Its IUPAC name is N-[4-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
PubChem CID111851684
Molecular FormulaC25H32N6O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC NameN-[4-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
SMILESCCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)NCc1ccccc1Cn1cccn1
InChIInChI=1S/C25H32N6O/c1-4-26-25(27-16-20-10-12-23(13-11-20)30-24(32)19(2)3)28-17-21-8-5-6-9-22(21)18-31-15-7-14-29-31/h5-15,19H,4,16-18H2,1-3H3,(H,30,32)(H2,26,27,28)
InChIKeyPYBVUUVOAXUEGG-UHFFFAOYSA-N
XLogP3.78
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.78
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

1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111233519
N-[4-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 110954439
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851774
N-[4-[[[ethylamino-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111015929
N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111850953
2-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 47353024
N-[4-[[[ethylamino-[(2-phenyl-1,3-oxazol-4-yl)methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111552871
3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111849706
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111845993
N-[4-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111342708
N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111850648
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851305

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide (CID 111851684) is N-[4-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide is CCN/C(=N\Cc1ccc(NC(=O)C(C)C)cc1)NCc1ccccc1Cn1cccn1.
What is the InChIKey of N-[4-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide?
The InChIKey is PYBVUUVOAXUEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O/c1-4-26-25(27-16-20-10-12-23(13-11-20)30-24(32)19(2)3)28-17-21-8-5-6-9-22(21)18-31-15-7-14-29-31/h5-15,19H,4,16-18H2,1-3H3,(H,30,32)(H2,26,27,28).
What are the key properties of N-[4-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide?
N-[4-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide has a molecular weight of 432.57 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 111851684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).