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

C18H39IN4O3 — CID 111240918

IUPACtert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCCCOCCCN/C(=N/CCCNC(=O)OC(C)(C)C)NCC.I
InChIInChI=1S/C18H38N4O3.HI/c1-6-8-14-24-15-10-13-21-16(19-7-2)20-11-9-12-22-17(23)25-18(3,4)5;/h6-15H2,1-5H3,(H,22,23)(H2,19,20,21);1H
InChIKeyOVVDCEGETIMNKU-UHFFFAOYSA-N
MW486.44 g/mol
LogP3.28
Rot. Bonds12

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

tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide (PubChem CID 111240918) has the molecular formula C18H39IN4O3 and a molecular weight of 486.44 g/mol. Its IUPAC name is tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
PubChem CID111240918
Molecular FormulaC18H39IN4O3
Molecular Weight486.44 g/mol
Exact Mass486.21
IUPAC Nametert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCCCOCCCN/C(=N/CCCNC(=O)OC(C)(C)C)NCC.I
InChIInChI=1S/C18H38N4O3.HI/c1-6-8-14-24-15-10-13-21-16(19-7-2)20-11-9-12-22-17(23)25-18(3,4)5;/h6-15H2,1-5H3,(H,22,23)(H2,19,20,21);1H
InChIKeyOVVDCEGETIMNKU-UHFFFAOYSA-N
XLogP3.28
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.28
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

tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
CID 111150576
tert-butyl N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111129883
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
1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide
CID 111226433
tert-butyl N-[3-[[ethylamino-[2-(2-methylpropanoylamino)ethylamino]methylidene]amino]propyl]carbamate
CID 111887387
tert-butyl N-[3-[[[3-(diethylamino)propylamino]-(ethylamino)methylidene]amino]propyl]carbamate
CID 111887623
tert-butyl N-[3-[[ethylamino-[3-(oxan-4-yloxy)propylamino]methylidene]amino]propyl]carbamate
CID 111667758
tert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111392495
tert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111248908
tert-butyl N-[3-(3-propoxypropoxy)propyl]carbamate
CID 170396360
tert-butyl N-[3-(2-propoxyethoxy)propyl]carbamate
CID 161198588

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide (CID 111240918) is tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide is CCCCOCCCN/C(=N/CCCNC(=O)OC(C)(C)C)NCC.I.
What is the InChIKey of tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The InChIKey is OVVDCEGETIMNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O3.HI/c1-6-8-14-24-15-10-13-21-16(19-7-2)20-11-9-12-22-17(23)25-18(3,4)5;/h6-15H2,1-5H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 3.28, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111240918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).