N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide

C18H31IN4O — CID 111042694

IUPACN-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/CCNC(=O)c1ccccc1.I
InChIInChI=1S/C18H30N4O.HI/c1-14(2)8-7-9-15(3)22-18(19)21-13-12-20-17(23)16-10-5-4-6-11-16;/h4-6,10-11,14-15H,7-9,12-13H2,1-3H3,(H,20,23)(H3,19,21,22);1H
InChIKeyUQZAQYWXKWZZJR-UHFFFAOYSA-N
MW446.38 g/mol
LogP3.15
Rot. Bonds9

About N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide

N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide (PubChem CID 111042694) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide
PubChem CID111042694
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC NameN-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/CCNC(=O)c1ccccc1.I
InChIInChI=1S/C18H30N4O.HI/c1-14(2)8-7-9-15(3)22-18(19)21-13-12-20-17(23)16-10-5-4-6-11-16;/h4-6,10-11,14-15H,7-9,12-13H2,1-3H3,(H,20,23)(H3,19,21,22);1H
InChIKeyUQZAQYWXKWZZJR-UHFFFAOYSA-N
XLogP3.15
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-[2-[[amino-(butan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 110920595
N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-3-methylbenzamide
CID 111075743
N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111094977
3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111087290
3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071131
2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111090945
2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111065197
N-[3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]propyl]-2-methylpropanamide
CID 109467765
N-[3-[[ethylamino-(4-methylpentylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111943664
N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 111094891
N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111055564
N-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide
CID 111094065

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide (CID 111042694) is N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide is CC(C)CCCC(C)N/C(N)=N/CCNC(=O)c1ccccc1.I.
What is the InChIKey of N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide?
The InChIKey is UQZAQYWXKWZZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-14(2)8-7-9-15(3)22-18(19)21-13-12-20-17(23)16-10-5-4-6-11-16;/h4-6,10-11,14-15H,7-9,12-13H2,1-3H3,(H,20,23)(H3,19,21,22);1H.
What are the key properties of N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide?
N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111042694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).