N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide

C21H27IN4O — CID 111046826

IUPACN-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/Cc2cccc(NC(=O)C3CCC3)c2)c1.I
InChIInChI=1S/C21H26N4O.HI/c1-14-9-15(2)11-19(10-14)25-21(22)23-13-16-5-3-8-18(12-16)24-20(26)17-6-4-7-17;/h3,5,8-12,17H,4,6-7,13H2,1-2H3,(H,24,26)(H3,22,23,25);1H
InChIKeyMQWIFINGHISKHK-UHFFFAOYSA-N
MW478.38 g/mol
LogP4.59
Rot. Bonds5

About N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide

N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (PubChem CID 111046826) has the molecular formula C21H27IN4O and a molecular weight of 478.38 g/mol. Its IUPAC name is N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
PubChem CID111046826
Molecular FormulaC21H27IN4O
Molecular Weight478.38 g/mol
Exact Mass478.12
IUPAC NameN-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/Cc2cccc(NC(=O)C3CCC3)c2)c1.I
InChIInChI=1S/C21H26N4O.HI/c1-14-9-15(2)11-19(10-14)25-21(22)23-13-16-5-3-8-18(12-16)24-20(26)17-6-4-7-17;/h3,5,8-12,17H,4,6-7,13H2,1-2H3,(H,24,26)(H3,22,23,25);1H
InChIKeyMQWIFINGHISKHK-UHFFFAOYSA-N
XLogP4.59
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;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

N-[3-[[[amino(anilino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 110926046
N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076620
N-[3-[[[amino(propylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111046823
N-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111046818
N-[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111075180
N-[3-[[[amino-(pyridin-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 119118321
N-[3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111046840
N-[3-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111074088
N-[3-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 110030433
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076639
N-[3-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111075161
N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111901141

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (CID 111046826) is N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is Cc1cc(C)cc(N/C(N)=N/Cc2cccc(NC(=O)C3CCC3)c2)c1.I.
What is the InChIKey of N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The InChIKey is MQWIFINGHISKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O.HI/c1-14-9-15(2)11-19(10-14)25-21(22)23-13-16-5-3-8-18(12-16)24-20(26)17-6-4-7-17;/h3,5,8-12,17H,4,6-7,13H2,1-2H3,(H,24,26)(H3,22,23,25);1H.
What are the key properties of N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is sourced from PubChem (CID 111046826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).