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

C17H35IN4O2 — CID 110959324

IUPACtert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NC1CCCCC1.I
InChIInChI=1S/C17H34N4O2.HI/c1-5-18-15(21-14-10-7-6-8-11-14)19-12-9-13-20-16(22)23-17(2,3)4;/h14H,5-13H2,1-4H3,(H,20,22)(H2,18,19,21);1H
InChIKeyHPRQJBDPJXYKDL-UHFFFAOYSA-N
MW454.40 g/mol
LogP3.41
Rot. Bonds6

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

tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide (PubChem CID 110959324) has the molecular formula C17H35IN4O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
PubChem CID110959324
Molecular FormulaC17H35IN4O2
Molecular Weight454.40 g/mol
Exact Mass454.18
IUPAC Nametert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NC1CCCCC1.I
InChIInChI=1S/C17H34N4O2.HI/c1-5-18-15(21-14-10-7-6-8-11-14)19-12-9-13-20-16(22)23-17(2,3)4;/h14H,5-13H2,1-4H3,(H,20,22)(H2,18,19,21);1H
InChIKeyHPRQJBDPJXYKDL-UHFFFAOYSA-N
XLogP3.41
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]carbamate
CID 110992747
tert-butyl N-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884562
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate;hydroiodide
CID 111019948
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate
CID 111019949
tert-butyl N-[3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110992749
tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
CID 111150576
tert-butyl N-[2-[[N'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884306
tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 110991852
ethyl 4-[[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329212
tert-butyl N-[3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propyl]carbamate
CID 111908771
tert-butyl 3-[[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465639
tert-butyl N-[3-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885938

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide (CID 110959324) is tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide is CCN/C(=N\CCCNC(=O)OC(C)(C)C)NC1CCCCC1.I.
What is the InChIKey of tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The InChIKey is HPRQJBDPJXYKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2.HI/c1-5-18-15(21-14-10-7-6-8-11-14)19-12-9-13-20-16(22)23-17(2,3)4;/h14H,5-13H2,1-4H3,(H,20,22)(H2,18,19,21);1H.
What are the key properties of tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide has a molecular weight of 454.40 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 110959324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).