tert-butyl 4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

C19H38IN5O2 — CID 111063039

IUPACtert-butyl 4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/CC1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C19H37N5O2.HI/c1-5-23-10-6-7-16(23)14-22-17(20)21-13-15-8-11-24(12-9-15)18(25)26-19(2,3)4;/h15-16H,5-14H2,1-4H3,(H3,20,21,22);1H
InChIKeyXLOUIITVMKNWQS-UHFFFAOYSA-N
MW495.45 g/mol
LogP2.64
Rot. Bonds5

About tert-butyl 4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111063039) has the molecular formula C19H38IN5O2 and a molecular weight of 495.45 g/mol. Its IUPAC name is tert-butyl 4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111063039
Molecular FormulaC19H38IN5O2
Molecular Weight495.45 g/mol
Exact Mass495.21
IUPAC Nametert-butyl 4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/CC1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C19H37N5O2.HI/c1-5-23-10-6-7-16(23)14-22-17(20)21-13-15-8-11-24(12-9-15)18(25)26-19(2,3)4;/h15-16H,5-14H2,1-4H3,(H3,20,21,22);1H
InChIKeyXLOUIITVMKNWQS-UHFFFAOYSA-N
XLogP2.64
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 52.64
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'}

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Related Compounds

tert-butyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111757718
tert-butyl 4-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063009
tert-butyl 3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467151
tert-butyl 4-[3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111261502
2-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N-propylacetamide
CID 111032192
tert-butyl 4-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111070901
tert-butyl 4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063013
tert-butyl 4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111063054
tert-butyl 4-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111062993
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111025935
tert-butyl 3-[[[N'-(2-methylpropyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 110032329
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111062879

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111063039) is tert-butyl 4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is CCN1CCCC1CN/C(N)=N/CC1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is XLOUIITVMKNWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O2.HI/c1-5-23-10-6-7-16(23)14-22-17(20)21-13-15-8-11-24(12-9-15)18(25)26-19(2,3)4;/h15-16H,5-14H2,1-4H3,(H3,20,21,22);1H.
What are the key properties of tert-butyl 4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 495.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111063039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).