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

C15H33IN4O2 — CID 111228612

IUPACethyl N-[1-[[ethylamino(propylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
SMILESCCCN/C(=N/CC(CC(C)C)NC(=O)OCC)NCC.I
InChIInChI=1S/C15H32N4O2.HI/c1-6-9-17-14(16-7-2)18-11-13(10-12(4)5)19-15(20)21-8-3;/h12-13H,6-11H2,1-5H3,(H,19,20)(H2,16,17,18);1H
InChIKeyOBNCPIPFCQXGIK-UHFFFAOYSA-N
MW428.36 g/mol
LogP2.73
Rot. Bonds9

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

ethyl N-[1-[[ethylamino(propylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (PubChem CID 111228612) has the molecular formula C15H33IN4O2 and a molecular weight of 428.36 g/mol. Its IUPAC name is ethyl N-[1-[[ethylamino(propylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[1-[[ethylamino(propylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
PubChem CID111228612
Molecular FormulaC15H33IN4O2
Molecular Weight428.36 g/mol
Exact Mass428.16
IUPAC Nameethyl N-[1-[[ethylamino(propylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
SMILESCCCN/C(=N/CC(CC(C)C)NC(=O)OCC)NCC.I
InChIInChI=1S/C15H32N4O2.HI/c1-6-9-17-14(16-7-2)18-11-13(10-12(4)5)19-15(20)21-8-3;/h12-13H,6-11H2,1-5H3,(H,19,20)(H2,16,17,18);1H
InChIKeyOBNCPIPFCQXGIK-UHFFFAOYSA-N
XLogP2.73
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(3-methoxypropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 110976196
ethyl N-[1-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111628637
ethyl N-[1-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111946207
ethyl N-[1-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111928394
ethyl N-[1-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111237963
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
ethyl N-[1-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 110956517
ethyl N-[1-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 110963732
ethyl N-[1-[[amino(diethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111069555
ethyl N-[1-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-4-methylpentan-2-yl]carbamate
CID 111916248

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[ethylamino(propylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The IUPAC name of ethyl N-[1-[[ethylamino(propylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (CID 111228612) is ethyl N-[1-[[ethylamino(propylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[1-[[ethylamino(propylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[1-[[ethylamino(propylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is CCCN/C(=N/CC(CC(C)C)NC(=O)OCC)NCC.I.
What is the InChIKey of ethyl N-[1-[[ethylamino(propylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The InChIKey is OBNCPIPFCQXGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O2.HI/c1-6-9-17-14(16-7-2)18-11-13(10-12(4)5)19-15(20)21-8-3;/h12-13H,6-11H2,1-5H3,(H,19,20)(H2,16,17,18);1H.
What are the key properties of ethyl N-[1-[[ethylamino(propylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
ethyl N-[1-[[ethylamino(propylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide has a molecular weight of 428.36 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[ethylamino(propylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 111228612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).