tert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

C21H42IN5O3 — CID 110972060

IUPACtert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1CCN(C(=O)OC(C)(C)C)CC1)NCCCN1CCOCC1.I
InChIInChI=1S/C21H41N5O3.HI/c1-5-22-19(23-9-6-10-25-13-15-28-16-14-25)24-17-18-7-11-26(12-8-18)20(27)29-21(2,3)4;/h18H,5-17H2,1-4H3,(H2,22,23,24);1H
InChIKeyANEWPCZJZOOHDF-UHFFFAOYSA-N
MW539.50 g/mol
LogP2.53
Rot. Bonds7

About tert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 110972060) has the molecular formula C21H42IN5O3 and a molecular weight of 539.50 g/mol. Its IUPAC name is tert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID110972060
Molecular FormulaC21H42IN5O3
Molecular Weight539.50 g/mol
Exact Mass539.23
IUPAC Nametert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1CCN(C(=O)OC(C)(C)C)CC1)NCCCN1CCOCC1.I
InChIInChI=1S/C21H41N5O3.HI/c1-5-22-19(23-9-6-10-25-13-15-28-16-14-25)24-17-18-7-11-26(12-8-18)20(27)29-21(2,3)4;/h18H,5-17H2,1-4H3,(H2,22,23,24);1H
InChIKeyANEWPCZJZOOHDF-UHFFFAOYSA-N
XLogP2.53
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.50
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze tert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

2-(cyclopropylmethyl)-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111870289
tert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111391813
tert-butyl 4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate
CID 111147101
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111547706
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110972517
tert-butyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111350041
N-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 110972314
tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110976406
1-ethyl-2-[(3-methylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971650
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111188083
tert-butyl 7-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111826261
1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971778

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 110972060) is tert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CC1CCN(C(=O)OC(C)(C)C)CC1)NCCCN1CCOCC1.I.
What is the InChIKey of tert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is ANEWPCZJZOOHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O3.HI/c1-5-22-19(23-9-6-10-25-13-15-28-16-14-25)24-17-18-7-11-26(12-8-18)20(27)29-21(2,3)4;/h18H,5-17H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of tert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 539.50 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110972060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).