N-[3-[[(tert-butylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide

C17H29IN4O — CID 110966055

IUPACN-[3-[[(tert-butylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)c1ccccc1)NC(C)(C)C.I
InChIInChI=1S/C17H28N4O.HI/c1-5-18-16(21-17(2,3)4)20-13-9-12-19-15(22)14-10-7-6-8-11-14;/h6-8,10-11H,5,9,12-13H2,1-4H3,(H,19,22)(H2,18,20,21);1H
InChIKeyLQPAWSGYONFXCX-UHFFFAOYSA-N
MW432.35 g/mol
LogP2.78
Rot. Bonds6

About N-[3-[[(tert-butylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide

N-[3-[[(tert-butylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide (PubChem CID 110966055) has the molecular formula C17H29IN4O and a molecular weight of 432.35 g/mol. Its IUPAC name is N-[3-[[(tert-butylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[(tert-butylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
PubChem CID110966055
Molecular FormulaC17H29IN4O
Molecular Weight432.35 g/mol
Exact Mass432.14
IUPAC NameN-[3-[[(tert-butylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)c1ccccc1)NC(C)(C)C.I
InChIInChI=1S/C17H28N4O.HI/c1-5-18-16(21-17(2,3)4)20-13-9-12-19-15(22)14-10-7-6-8-11-14;/h6-8,10-11H,5,9,12-13H2,1-4H3,(H,19,22)(H2,18,20,21);1H
InChIKeyLQPAWSGYONFXCX-UHFFFAOYSA-N
XLogP2.78
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 52.78
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-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 136925803
N-[3-[[ethylamino-(4-methylpentylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111943664
N-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 110966053
N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111238796
N-[2-[[(tert-butylamino)-(ethylamino)methylidene]amino]ethyl]-4-chlorobenzamide;hydroiodide
CID 110965196
N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111246982
N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide
CID 111005793
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110940306
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 110988293
N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 111150111
N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111693223
N-[3-[[ethylamino-(1-phenylethylamino)methylidene]amino]propyl]-3-hydroxybenzamide
CID 110949210

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(tert-butylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide?
The IUPAC name of N-[3-[[(tert-butylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide (CID 110966055) is N-[3-[[(tert-butylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for N-[3-[[(tert-butylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide?
The canonical SMILES for N-[3-[[(tert-butylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide is CCN/C(=N\CCCNC(=O)c1ccccc1)NC(C)(C)C.I.
What is the InChIKey of N-[3-[[(tert-butylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide?
The InChIKey is LQPAWSGYONFXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.HI/c1-5-18-16(21-17(2,3)4)20-13-9-12-19-15(22)14-10-7-6-8-11-14;/h6-8,10-11H,5,9,12-13H2,1-4H3,(H,19,22)(H2,18,20,21);1H.
What are the key properties of N-[3-[[(tert-butylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide?
N-[3-[[(tert-butylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(tert-butylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 110966055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).