tert-butyl 4-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide

C22H45IN6O2 — CID 111317981

IUPACtert-butyl 4-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCN1CCN(C(=O)OC(C)(C)C)CC1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C22H44N6O2.HI/c1-7-23-20(25-19-8-11-27(12-9-19)18(2)3)24-10-13-26-14-16-28(17-15-26)21(29)30-22(4,5)6;/h18-19H,7-17H2,1-6H3,(H2,23,24,25);1H
InChIKeyGDQSOQAIVBIILU-UHFFFAOYSA-N
MW552.55 g/mol
LogP2.59
Rot. Bonds6

About tert-butyl 4-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111317981) has the molecular formula C22H45IN6O2 and a molecular weight of 552.55 g/mol. Its IUPAC name is tert-butyl 4-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111317981
Molecular FormulaC22H45IN6O2
Molecular Weight552.55 g/mol
Exact Mass552.26
IUPAC Nametert-butyl 4-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCN1CCN(C(=O)OC(C)(C)C)CC1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C22H44N6O2.HI/c1-7-23-20(25-19-8-11-27(12-9-19)18(2)3)24-10-13-26-14-16-28(17-15-26)21(29)30-22(4,5)6;/h18-19H,7-17H2,1-6H3,(H2,23,24,25);1H
InChIKeyGDQSOQAIVBIILU-UHFFFAOYSA-N
XLogP2.59
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.55
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 tert-butyl 4-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]piperazine-1-carboxylate;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

tert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
CID 110989301
tert-butyl 3-[[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111316757
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318315
N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]acetamide;hydroiodide
CID 111318903
tert-butyl 4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111316865
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate;hydroiodide
CID 111019948
2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111830390
tert-butyl 3-[[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465814
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate
CID 111019949
ethyl 4-[[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329212
tert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466386
tert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 110956629

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide (CID 111317981) is tert-butyl 4-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\CCN1CCN(C(=O)OC(C)(C)C)CC1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is GDQSOQAIVBIILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N6O2.HI/c1-7-23-20(25-19-8-11-27(12-9-19)18(2)3)24-10-13-26-14-16-28(17-15-26)21(29)30-22(4,5)6;/h18-19H,7-17H2,1-6H3,(H2,23,24,25);1H.
What are the key properties of tert-butyl 4-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 552.55 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111317981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).