ethyl N-[1-[[ethylamino-(3-methoxypropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide

C16H35IN4O3 — CID 110976196

IUPACethyl N-[1-[[ethylamino-(3-methoxypropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)NC(=O)OCC)NCCCOC.I
InChIInChI=1S/C16H34N4O3.HI/c1-6-17-15(18-9-8-10-22-5)19-12-14(11-13(3)4)20-16(21)23-7-2;/h13-14H,6-12H2,1-5H3,(H,20,21)(H2,17,18,19);1H
InChIKeyGTLHMWKZIJANJQ-UHFFFAOYSA-N
MW458.39 g/mol
LogP2.36
Rot. Bonds11

About ethyl N-[1-[[ethylamino-(3-methoxypropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide

ethyl N-[1-[[ethylamino-(3-methoxypropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (PubChem CID 110976196) has the molecular formula C16H35IN4O3 and a molecular weight of 458.39 g/mol. Its IUPAC name is ethyl N-[1-[[ethylamino-(3-methoxypropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[1-[[ethylamino-(3-methoxypropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
PubChem CID110976196
Molecular FormulaC16H35IN4O3
Molecular Weight458.39 g/mol
Exact Mass458.18
IUPAC Nameethyl N-[1-[[ethylamino-(3-methoxypropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)NC(=O)OCC)NCCCOC.I
InChIInChI=1S/C16H34N4O3.HI/c1-6-17-15(18-9-8-10-22-5)19-12-14(11-13(3)4)20-16(21)23-7-2;/h13-14H,6-12H2,1-5H3,(H,20,21)(H2,17,18,19);1H
InChIKeyGTLHMWKZIJANJQ-UHFFFAOYSA-N
XLogP2.36
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 52.36
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

ethyl N-[1-[[ethylamino(propylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111228612
ethyl N-[1-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111946207
ethyl N-[1-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111628637
ethyl N-[1-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111237963
ethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111928394
ethyl N-[1-[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111963608
ethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate
CID 110927322
ethyl N-[1-[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111263028
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111715050
ethyl N-[1-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 110956517
N-ethyl-2-[[ethylamino-(3-methoxypropylamino)methylidene]amino]acetamide;hydroiodide
CID 110975894
ethyl N-[1-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 110963732

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[ethylamino-(3-methoxypropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The IUPAC name of ethyl N-[1-[[ethylamino-(3-methoxypropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (CID 110976196) is ethyl N-[1-[[ethylamino-(3-methoxypropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[1-[[ethylamino-(3-methoxypropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[1-[[ethylamino-(3-methoxypropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is CCN/C(=N\CC(CC(C)C)NC(=O)OCC)NCCCOC.I.
What is the InChIKey of ethyl N-[1-[[ethylamino-(3-methoxypropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The InChIKey is GTLHMWKZIJANJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O3.HI/c1-6-17-15(18-9-8-10-22-5)19-12-14(11-13(3)4)20-16(21)23-7-2;/h13-14H,6-12H2,1-5H3,(H,20,21)(H2,17,18,19);1H.
What are the key properties of ethyl N-[1-[[ethylamino-(3-methoxypropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
ethyl N-[1-[[ethylamino-(3-methoxypropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 2.36, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[ethylamino-(3-methoxypropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 110976196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).