N-tert-butyl-2-[[ethylamino-[2-(3-methylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide

C18H31IN4O — CID 111382924

IUPACN-tert-butyl-2-[[ethylamino-[2-(3-methylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCc1cccc(C)c1.I
InChIInChI=1S/C18H30N4O.HI/c1-6-19-17(21-13-16(23)22-18(3,4)5)20-11-10-15-9-7-8-14(2)12-15;/h7-9,12H,6,10-11,13H2,1-5H3,(H,22,23)(H2,19,20,21);1H
InChIKeyVUWSKPXCWCBBSI-UHFFFAOYSA-N
MW446.38 g/mol
LogP2.63
Rot. Bonds6

About N-tert-butyl-2-[[ethylamino-[2-(3-methylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[ethylamino-[2-(3-methylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111382924) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is N-tert-butyl-2-[[ethylamino-[2-(3-methylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[ethylamino-[2-(3-methylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID111382924
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC NameN-tert-butyl-2-[[ethylamino-[2-(3-methylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCc1cccc(C)c1.I
InChIInChI=1S/C18H30N4O.HI/c1-6-19-17(21-13-16(23)22-18(3,4)5)20-11-10-15-9-7-8-14(2)12-15;/h7-9,12H,6,10-11,13H2,1-5H3,(H,22,23)(H2,19,20,21);1H
InChIKeyVUWSKPXCWCBBSI-UHFFFAOYSA-N
XLogP2.63
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 52.63
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-tert-butyl-2-[[ethylamino-[2-(3-methylphenoxy)ethylamino]methylidene]amino]acetamide
CID 111366781
1-tert-butyl-3-ethyl-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 110966487
2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide
CID 111384299
N-tert-butyl-2-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111566646
2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111150037
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111178642
2-[bis(ethylamino)methylideneamino]-N-(2-phenylethyl)acetamide
CID 110930238
N-tert-butyl-2-[[ethylamino(propylamino)methylidene]amino]acetamide
CID 111226095
2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111648720
2-(cyclopropylmethyl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine
CID 111870615
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257486
3-[2-[[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667897

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[ethylamino-[2-(3-methylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[ethylamino-[2-(3-methylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide (CID 111382924) is N-tert-butyl-2-[[ethylamino-[2-(3-methylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[ethylamino-[2-(3-methylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[ethylamino-[2-(3-methylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)NCCc1cccc(C)c1.I.
What is the InChIKey of N-tert-butyl-2-[[ethylamino-[2-(3-methylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is VUWSKPXCWCBBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-6-19-17(21-13-16(23)22-18(3,4)5)20-11-10-15-9-7-8-14(2)12-15;/h7-9,12H,6,10-11,13H2,1-5H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of N-tert-butyl-2-[[ethylamino-[2-(3-methylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[ethylamino-[2-(3-methylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[ethylamino-[2-(3-methylphenyl)ethylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111382924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).