N-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide

C19H32N4O — CID 111094065

IUPACN-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide
SMILESCCCCCCCCN/C(N)=N/CCCNC(=O)c1ccccc1
InChIInChI=1S/C19H32N4O/c1-2-3-4-5-6-10-14-22-19(20)23-16-11-15-21-18(24)17-12-8-7-9-13-17/h7-9,12-13H,2-6,10-11,14-16H2,1H3,(H,21,24)(H3,20,22,23)
InChIKeyWQWSJMAQDCSORM-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.07
Rot. Bonds12

About N-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide

N-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide (PubChem CID 111094065) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is N-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide.

Molecular Properties

Compound NameN-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide
PubChem CID111094065
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC NameN-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide
SMILESCCCCCCCCN/C(N)=N/CCCNC(=O)c1ccccc1
InChIInChI=1S/C19H32N4O/c1-2-3-4-5-6-10-14-22-19(20)23-16-11-15-21-18(24)17-12-8-7-9-13-17/h7-9,12-13H,2-6,10-11,14-16H2,1H3,(H,21,24)(H3,20,22,23)
InChIKeyWQWSJMAQDCSORM-UHFFFAOYSA-N
XLogP3.07
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.07
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'}

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Related Compounds

N-[5-(diaminomethylideneamino)pentyl]benzamide
CID 21298945
N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-2-hydroxybenzamide
CID 111075603
4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide
CID 111075523
2-fluoro-N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]benzamide
CID 111075665
N-[3-[[amino-(octylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111817772
N-[3-(hexylamino)-3-oxopropyl]benzamide
CID 17154430
N-octadec-9-enylbenzamide
CID 54554566
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
N-[3-oxo-3-(pentylamino)propyl]benzamide
CID 17154443
N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide
CID 111043016
4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070772

Frequently Asked Questions

What is the IUPAC name of N-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide?
The IUPAC name of N-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide (CID 111094065) is N-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide.
What is the SMILES notation for N-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide?
The canonical SMILES for N-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide is CCCCCCCCN/C(N)=N/CCCNC(=O)c1ccccc1.
What is the InChIKey of N-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide?
The InChIKey is WQWSJMAQDCSORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O/c1-2-3-4-5-6-10-14-22-19(20)23-16-11-15-21-18(24)17-12-8-7-9-13-17/h7-9,12-13H,2-6,10-11,14-16H2,1H3,(H,21,24)(H3,20,22,23).
What are the key properties of N-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide?
N-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide has a molecular weight of 332.49 g/mol, XLogP of 3.07, 12 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide is sourced from PubChem (CID 111094065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).