tert-butyl 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate

C23H43N5O2 — CID 111919265

IUPACtert-butyl 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
SMILESCCN/C(=N\CC1CCCN(C(=O)OC(C)(C)C)C1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C23H43N5O2/c1-5-24-21(26-19-12-14-27(17-19)20-10-6-7-11-20)25-15-18-9-8-13-28(16-18)22(29)30-23(2,3)4/h18-20H,5-17H2,1-4H3,(H2,24,25,26)
InChIKeyTUBXGAYZKYDSNV-UHFFFAOYSA-N
MW421.63 g/mol
LogP3.21
Rot. Bonds5

About tert-butyl 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate (PubChem CID 111919265) has the molecular formula C23H43N5O2 and a molecular weight of 421.63 g/mol. Its IUPAC name is tert-butyl 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
PubChem CID111919265
Molecular FormulaC23H43N5O2
Molecular Weight421.63 g/mol
Exact Mass421.34
IUPAC Nametert-butyl 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
SMILESCCN/C(=N\CC1CCCN(C(=O)OC(C)(C)C)C1)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C23H43N5O2/c1-5-24-21(26-19-12-14-27(17-19)20-10-6-7-11-20)25-15-18-9-8-13-28(16-18)22(29)30-23(2,3)4/h18-20H,5-17H2,1-4H3,(H2,24,25,26)
InChIKeyTUBXGAYZKYDSNV-UHFFFAOYSA-N
XLogP3.21
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.63
LogP ≤ 53.21
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'}

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Related Compounds

tert-butyl 4-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111919742
tert-butyl 3-[[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111316757
tert-butyl 3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111017238
tert-butyl 3-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]piperidine-1-carboxylate
CID 111799313
tert-butyl 3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 110939622
N-[2-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111918757
tert-butyl 3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111344211
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111920197
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111919018
tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110039766
tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111991183
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111918424

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate (CID 111919265) is tert-butyl 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate is CCN/C(=N\CC1CCCN(C(=O)OC(C)(C)C)C1)NC1CCN(C2CCCC2)C1.
What is the InChIKey of tert-butyl 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate?
The InChIKey is TUBXGAYZKYDSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N5O2/c1-5-24-21(26-19-12-14-27(17-19)20-10-6-7-11-20)25-15-18-9-8-13-28(16-18)22(29)30-23(2,3)4/h18-20H,5-17H2,1-4H3,(H2,24,25,26).
What are the key properties of tert-butyl 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate has a molecular weight of 421.63 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111919265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).