N-[3-[[[amino(anilino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide

C21H27IN4O — CID 110926046

IUPACN-[3-[[[amino(anilino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
SMILESI.N/C(=N\Cc1cccc(NC(=O)C2CCCCC2)c1)Nc1ccccc1
InChIInChI=1S/C21H26N4O.HI/c22-21(25-18-11-5-2-6-12-18)23-15-16-8-7-13-19(14-16)24-20(26)17-9-3-1-4-10-17;/h2,5-8,11-14,17H,1,3-4,9-10,15H2,(H,24,26)(H3,22,23,25);1H
InChIKeyOPMBTXDYMOFATQ-UHFFFAOYSA-N
MW478.38 g/mol
LogP4.75
Rot. Bonds5

About N-[3-[[[amino(anilino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide

N-[3-[[[amino(anilino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide (PubChem CID 110926046) has the molecular formula C21H27IN4O and a molecular weight of 478.38 g/mol. Its IUPAC name is N-[3-[[[amino(anilino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[amino(anilino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
PubChem CID110926046
Molecular FormulaC21H27IN4O
Molecular Weight478.38 g/mol
Exact Mass478.12
IUPAC NameN-[3-[[[amino(anilino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
SMILESI.N/C(=N\Cc1cccc(NC(=O)C2CCCCC2)c1)Nc1ccccc1
InChIInChI=1S/C21H26N4O.HI/c22-21(25-18-11-5-2-6-12-18)23-15-16-8-7-13-19(14-16)24-20(26)17-9-3-1-4-10-17;/h2,5-8,11-14,17H,1,3-4,9-10,15H2,(H,24,26)(H3,22,23,25);1H
InChIKeyOPMBTXDYMOFATQ-UHFFFAOYSA-N
XLogP4.75
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 ≤ 54.75
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'}

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Related Compounds

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-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111046826
N-[3-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111074088
N-[3-[[[amino-(pyridin-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 119118321
N-[3-[[[amino-[cyclopropyl(methyl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 110030433
N-[3-[[[amino(propylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111046823
N-[3-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111075141
N-[3-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111075161
N-[3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111046840
N-[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 110981162
N-[3-(chloromethyl)phenyl]cyclooctanecarboxamide
CID 114293358

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino(anilino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[amino(anilino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide (CID 110926046) is N-[3-[[[amino(anilino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[amino(anilino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[amino(anilino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide is I.N/C(=N\Cc1cccc(NC(=O)C2CCCCC2)c1)Nc1ccccc1.
What is the InChIKey of N-[3-[[[amino(anilino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide?
The InChIKey is OPMBTXDYMOFATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O.HI/c22-21(25-18-11-5-2-6-12-18)23-15-16-8-7-13-19(14-16)24-20(26)17-9-3-1-4-10-17;/h2,5-8,11-14,17H,1,3-4,9-10,15H2,(H,24,26)(H3,22,23,25);1H.
What are the key properties of N-[3-[[[amino(anilino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide?
N-[3-[[[amino(anilino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino(anilino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide is sourced from PubChem (CID 110926046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).