N-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide

C19H29IN4O — CID 111046818

IUPACN-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESI.N/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NC1CCCCC1
InChIInChI=1S/C19H28N4O.HI/c20-19(23-16-9-2-1-3-10-16)21-13-14-6-4-11-17(12-14)22-18(24)15-7-5-8-15;/h4,6,11-12,15-16H,1-3,5,7-10,13H2,(H,22,24)(H3,20,21,23);1H
InChIKeyJYVFMXUBKVAZGH-UHFFFAOYSA-N
MW456.37 g/mol
LogP3.78
Rot. Bonds5

About N-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide

N-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (PubChem CID 111046818) has the molecular formula C19H29IN4O and a molecular weight of 456.37 g/mol. Its IUPAC name is N-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
PubChem CID111046818
Molecular FormulaC19H29IN4O
Molecular Weight456.37 g/mol
Exact Mass456.14
IUPAC NameN-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
SMILESI.N/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NC1CCCCC1
InChIInChI=1S/C19H28N4O.HI/c20-19(23-16-9-2-1-3-10-16)21-13-14-6-4-11-17(12-14)22-18(24)15-7-5-8-15;/h4,6,11-12,15-16H,1-3,5,7-10,13H2,(H,22,24)(H3,20,21,23);1H
InChIKeyJYVFMXUBKVAZGH-UHFFFAOYSA-N
XLogP3.78
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 53.78
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(anilino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 110926046
N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111046826
N-[3-[[[amino-(pyridin-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 119118321
N-[3-[[[amino(propylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111046823
N-[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111075180
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-(6-methylheptan-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111046840
1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine
CID 62505388
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-(cyclopropylamino)methylidene]amino]methyl]phenyl]-4-methylbenzamide
CID 51131529

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide (CID 111046818) is N-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is I.N/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NC1CCCCC1.
What is the InChIKey of N-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
The InChIKey is JYVFMXUBKVAZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O.HI/c20-19(23-16-9-2-1-3-10-16)21-13-14-6-4-11-17(12-14)22-18(24)15-7-5-8-15;/h4,6,11-12,15-16H,1-3,5,7-10,13H2,(H,22,24)(H3,20,21,23);1H.
What are the key properties of N-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide?
N-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide has a molecular weight of 456.37 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide is sourced from PubChem (CID 111046818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).