tert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide

C19H42IN5O2 — CID 111248908

IUPACtert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C19H41N5O2.HI/c1-9-20-17(22-13-14-24(15(2)3)16(4)5)21-11-10-12-23-18(25)26-19(6,7)8;/h15-16H,9-14H2,1-8H3,(H,23,25)(H2,20,21,22);1H
InChIKeyRAGQYTZDDBRICI-UHFFFAOYSA-N
MW499.48 g/mol
LogP3.19
Rot. Bonds10

About tert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide (PubChem CID 111248908) has the molecular formula C19H42IN5O2 and a molecular weight of 499.48 g/mol. Its IUPAC name is tert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
PubChem CID111248908
Molecular FormulaC19H42IN5O2
Molecular Weight499.48 g/mol
Exact Mass499.24
IUPAC Nametert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C19H41N5O2.HI/c1-9-20-17(22-13-14-24(15(2)3)16(4)5)21-11-10-12-23-18(25)26-19(6,7)8;/h15-16H,9-14H2,1-8H3,(H,23,25)(H2,20,21,22);1H
InChIKeyRAGQYTZDDBRICI-UHFFFAOYSA-N
XLogP3.19
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 53.19
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

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tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
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tert-butyl N-[3-[[ethylamino-(2-ethylsulfonylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
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tert-butyl N-[3-[[[3-(diethylamino)propylamino]-(ethylamino)methylidene]amino]propyl]carbamate
CID 111887623
tert-butyl 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetate
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tert-butyl N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
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tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111240918
tert-butyl N-[2-[[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883691
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-propylguanidine;hydroiodide
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N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide (CID 111248908) is tert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide is CCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCN(C(C)C)C(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The InChIKey is RAGQYTZDDBRICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N5O2.HI/c1-9-20-17(22-13-14-24(15(2)3)16(4)5)21-11-10-12-23-18(25)26-19(6,7)8;/h15-16H,9-14H2,1-8H3,(H,23,25)(H2,20,21,22);1H.
What are the key properties of tert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide has a molecular weight of 499.48 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111248908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).