4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide

C17H28IN5O2 — CID 111048575

IUPAC4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide
SMILESCCCCCCN/C(N)=N/Cc1ccc(C(=O)NCC(N)=O)cc1.I
InChIInChI=1S/C17H27N5O2.HI/c1-2-3-4-5-10-20-17(19)22-11-13-6-8-14(9-7-13)16(24)21-12-15(18)23;/h6-9H,2-5,10-12H2,1H3,(H2,18,23)(H,21,24)(H3,19,20,22);1H
InChIKeyRZNYAMYPITZDMG-UHFFFAOYSA-N
MW461.35 g/mol
LogP1.50
Rot. Bonds10

About 4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide

4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide (PubChem CID 111048575) has the molecular formula C17H28IN5O2 and a molecular weight of 461.35 g/mol. Its IUPAC name is 4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide
PubChem CID111048575
Molecular FormulaC17H28IN5O2
Molecular Weight461.35 g/mol
Exact Mass461.13
IUPAC Name4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide
SMILESCCCCCCN/C(N)=N/Cc1ccc(C(=O)NCC(N)=O)cc1.I
InChIInChI=1S/C17H27N5O2.HI/c1-2-3-4-5-10-20-17(19)22-11-13-6-8-14(9-7-13)16(24)21-12-15(18)23;/h6-9H,2-5,10-12H2,1H3,(H2,18,23)(H,21,24)(H3,19,20,22);1H
InChIKeyRZNYAMYPITZDMG-UHFFFAOYSA-N
XLogP1.50
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070772
4-[[[amino(butylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048357
4-[[[amino(propylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048363
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(7-methyloctylamino)methylidene]amino]methyl]benzamide
CID 111204634
4-[[[amino(butylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111040921
2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide
CID 111064821
4-[[[amino(diethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide
CID 111048573
4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070804
2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine
CID 111033144
N-(2-amino-2-oxoethyl)-4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide
CID 111944699
4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070801
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]benzamide
CID 111942877

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide?
The IUPAC name of 4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide (CID 111048575) is 4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide.
What is the SMILES notation for 4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide?
The canonical SMILES for 4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide is CCCCCCN/C(N)=N/Cc1ccc(C(=O)NCC(N)=O)cc1.I.
What is the InChIKey of 4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide?
The InChIKey is RZNYAMYPITZDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2.HI/c1-2-3-4-5-10-20-17(19)22-11-13-6-8-14(9-7-13)16(24)21-12-15(18)23;/h6-9H,2-5,10-12H2,1H3,(H2,18,23)(H,21,24)(H3,19,20,22);1H.
What are the key properties of 4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide?
4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide has a molecular weight of 461.35 g/mol, XLogP of 1.50, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide is sourced from PubChem (CID 111048575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).