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

C18H36IN5O3 — CID 110963732

IUPACethyl N-[1-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)NC(=O)OCC)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C18H35N5O3.HI/c1-6-19-17(23-10-8-22(9-11-23)15(5)24)20-13-16(12-14(3)4)21-18(25)26-7-2;/h14,16H,6-13H2,1-5H3,(H,19,20)(H,21,25);1H
InChIKeyYTVAFTYTZOLCNI-UHFFFAOYSA-N
MW497.42 g/mol
LogP1.89
Rot. Bonds7

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

ethyl N-[1-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (PubChem CID 110963732) has the molecular formula C18H36IN5O3 and a molecular weight of 497.42 g/mol. Its IUPAC name is ethyl N-[1-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[1-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
PubChem CID110963732
Molecular FormulaC18H36IN5O3
Molecular Weight497.42 g/mol
Exact Mass497.19
IUPAC Nameethyl N-[1-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)NC(=O)OCC)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C18H35N5O3.HI/c1-6-19-17(23-10-8-22(9-11-23)15(5)24)20-13-16(12-14(3)4)21-18(25)26-7-2;/h14,16H,6-13H2,1-5H3,(H,19,20)(H,21,25);1H
InChIKeyYTVAFTYTZOLCNI-UHFFFAOYSA-N
XLogP1.89
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze ethyl N-[1-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[1-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 110956517
methyl 1-[N'-[2-(ethoxycarbonylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111255257
ethyl N-[1-[[ethylamino(propylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111228612
ethyl N-[1-(diaminomethylideneamino)-4-methylpentan-2-yl]carbamate
CID 110927322
ethyl N-[1-[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111963608
ethyl 4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163644
ethyl N-[1-[[ethylamino-(3-methoxypropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 110976196
ethyl N-[1-[[ethylamino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111263028
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
4-acetyl-N'-[2-(azepan-1-yl)-3-methylbutyl]-N-ethylpiperazine-1-carboximidamide
CID 110963937
ethyl N-[1-[[amino(diethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111069555

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The IUPAC name of ethyl N-[1-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (CID 110963732) is ethyl N-[1-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[1-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[1-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is CCN/C(=N\CC(CC(C)C)NC(=O)OCC)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of ethyl N-[1-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The InChIKey is YTVAFTYTZOLCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O3.HI/c1-6-19-17(23-10-8-22(9-11-23)15(5)24)20-13-16(12-14(3)4)21-18(25)26-7-2;/h14,16H,6-13H2,1-5H3,(H,19,20)(H,21,25);1H.
What are the key properties of ethyl N-[1-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
ethyl N-[1-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide has a molecular weight of 497.42 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 110963732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).