tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide

C20H36IN5O2 — CID 111886488

IUPACtert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCCNc1ccccc1.I
InChIInChI=1S/C20H35N5O2.HI/c1-5-21-18(23-14-9-13-22-17-11-7-6-8-12-17)24-15-10-16-25-19(26)27-20(2,3)4;/h6-8,11-12,22H,5,9-10,13-16H2,1-4H3,(H,25,26)(H2,21,23,24);1H
InChIKeyGXNUTYYRYVSHKM-UHFFFAOYSA-N
MW505.45 g/mol
LogP3.58
Rot. Bonds10

About tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide (PubChem CID 111886488) has the molecular formula C20H36IN5O2 and a molecular weight of 505.45 g/mol. Its IUPAC name is tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
PubChem CID111886488
Molecular FormulaC20H36IN5O2
Molecular Weight505.45 g/mol
Exact Mass505.19
IUPAC Nametert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCCNc1ccccc1.I
InChIInChI=1S/C20H35N5O2.HI/c1-5-21-18(23-14-9-13-22-17-11-7-6-8-12-17)24-15-10-16-25-19(26)27-20(2,3)4;/h6-8,11-12,22H,5,9-10,13-16H2,1-4H3,(H,25,26)(H2,21,23,24);1H
InChIKeyGXNUTYYRYVSHKM-UHFFFAOYSA-N
XLogP3.58
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 53.58
H-Bond Donors ≤ 54
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

tert-butyl N-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884320
tert-butyl N-[3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 109417667
tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
CID 111150576
tert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111194709
tert-butyl N-[2-[[N-ethyl-N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884522
tert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886232
tert-butyl N-[3-[[ethylamino-(2-ethylsulfonylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111887382
tert-butyl N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111129883
tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111240918
tert-butyl N-[3-[[ethylamino-[2-(2-methylpropanoylamino)ethylamino]methylidene]amino]propyl]carbamate
CID 111887387
tert-butyl N-[3-[[ethylamino-[3-(4-methoxyphenyl)propylamino]methylidene]amino]propyl]carbamate
CID 111886423
tert-butyl N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109418313

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide (CID 111886488) is tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide is CCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCCNc1ccccc1.I.
What is the InChIKey of tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The InChIKey is GXNUTYYRYVSHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2.HI/c1-5-21-18(23-14-9-13-22-17-11-7-6-8-12-17)24-15-10-16-25-19(26)27-20(2,3)4;/h6-8,11-12,22H,5,9-10,13-16H2,1-4H3,(H,25,26)(H2,21,23,24);1H.
What are the key properties of tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide has a molecular weight of 505.45 g/mol, XLogP of 3.58, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111886488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).