N-butan-2-yl-3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

C25H43IN4O2 — CID 111623961

IUPACN-butan-2-yl-3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C25H42N4O2.HI/c1-7-18(3)29-23(30)20-12-9-11-19(15-20)16-27-24(26-8-2)28-17-21-13-10-14-31-22(21)25(4,5)6;/h9,11-12,15,18,21-22H,7-8,10,13-14,16-17H2,1-6H3,(H,29,30)(H2,26,27,28);1H
InChIKeyZQHMZJLISQPPLY-UHFFFAOYSA-N
MW558.55 g/mol
LogP4.73
Rot. Bonds8

About N-butan-2-yl-3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide

N-butan-2-yl-3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111623961) has the molecular formula C25H43IN4O2 and a molecular weight of 558.55 g/mol. Its IUPAC name is N-butan-2-yl-3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111623961
Molecular FormulaC25H43IN4O2
Molecular Weight558.55 g/mol
Exact Mass558.24
IUPAC NameN-butan-2-yl-3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NCC1CCCOC1C(C)(C)C.I
InChIInChI=1S/C25H42N4O2.HI/c1-7-18(3)29-23(30)20-12-9-11-19(15-20)16-27-24(26-8-2)28-17-21-13-10-14-31-22(21)25(4,5)6;/h9,11-12,15,18,21-22H,7-8,10,13-14,16-17H2,1-6H3,(H,29,30)(H2,26,27,28);1H
InChIKeyZQHMZJLISQPPLY-UHFFFAOYSA-N
XLogP4.73
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.55
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

Analyze N-butan-2-yl-3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111623621
4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111624289
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111623127
N-[3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111623425
N-butan-2-yl-3-[[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111928125
4-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111624145
N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111000898
N-butan-2-yl-3-[[[ethylamino-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]methyl]benzamide
CID 111607365
N-butan-2-yl-3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111364927
N-butan-2-yl-3-[[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111594667
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111624057
3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110943749

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111623961) is N-butan-2-yl-3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NCC1CCCOC1C(C)(C)C.I.
What is the InChIKey of N-butan-2-yl-3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is ZQHMZJLISQPPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O2.HI/c1-7-18(3)29-23(30)20-12-9-11-19(15-20)16-27-24(26-8-2)28-17-21-13-10-14-31-22(21)25(4,5)6;/h9,11-12,15,18,21-22H,7-8,10,13-14,16-17H2,1-6H3,(H,29,30)(H2,26,27,28);1H.
What are the key properties of N-butan-2-yl-3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
N-butan-2-yl-3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 558.55 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111623961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).