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

C17H31IN4O3 — CID 111385631

IUPACN-tert-butyl-2-[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCCOCc1ccco1.I
InChIInChI=1S/C17H30N4O3.HI/c1-5-18-16(20-12-15(22)21-17(2,3)4)19-9-7-10-23-13-14-8-6-11-24-14;/h6,8,11H,5,7,9-10,12-13H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyHPNMYYXVRDYRJQ-UHFFFAOYSA-N
MW466.36 g/mol
LogP2.27
Rot. Bonds9

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

N-tert-butyl-2-[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111385631) has the molecular formula C17H31IN4O3 and a molecular weight of 466.36 g/mol. Its IUPAC name is N-tert-butyl-2-[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID111385631
Molecular FormulaC17H31IN4O3
Molecular Weight466.36 g/mol
Exact Mass466.14
IUPAC NameN-tert-butyl-2-[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCCOCc1ccco1.I
InChIInChI=1S/C17H30N4O3.HI/c1-5-18-16(20-12-15(22)21-17(2,3)4)19-9-7-10-23-13-14-8-6-11-24-14;/h6,8,11H,5,7,9-10,12-13H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyHPNMYYXVRDYRJQ-UHFFFAOYSA-N
XLogP2.27
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111398916
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938717
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111399297
N-[2-[[N-ethyl-N'-[3-(furan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111399205
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-pentylguanidine
CID 111128283
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111399612
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-phenylpropyl)guanidine
CID 111343385
N-[4-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111399338
3-[[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111400036
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111400309
tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886201
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(furan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111400152

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide (CID 111385631) is N-tert-butyl-2-[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)NCCCOCc1ccco1.I.
What is the InChIKey of N-tert-butyl-2-[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is HPNMYYXVRDYRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3.HI/c1-5-18-16(20-12-15(22)21-17(2,3)4)19-9-7-10-23-13-14-8-6-11-24-14;/h6,8,11H,5,7,9-10,12-13H2,1-4H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of N-tert-butyl-2-[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 466.36 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[ethylamino-[3-(furan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111385631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).