tert-butyl 3-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]piperidine-1-carboxylate

C20H38N4O2 — CID 111799313

IUPACtert-butyl 3-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]piperidine-1-carboxylate
SMILESCCN/C(=N\CCC1CCCN(C(=O)OC(C)(C)C)C1)NC1CCCC1
InChIInChI=1S/C20H38N4O2/c1-5-21-18(23-17-10-6-7-11-17)22-13-12-16-9-8-14-24(15-16)19(25)26-20(2,3)4/h16-17H,5-15H2,1-4H3,(H2,21,22,23)
InChIKeyRDZZYXMOOKMDMD-UHFFFAOYSA-N
MW366.55 g/mol
LogP3.52
Rot. Bonds5

About tert-butyl 3-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]piperidine-1-carboxylate

tert-butyl 3-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]piperidine-1-carboxylate (PubChem CID 111799313) has the molecular formula C20H38N4O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]piperidine-1-carboxylate
PubChem CID111799313
Molecular FormulaC20H38N4O2
Molecular Weight366.55 g/mol
Exact Mass366.30
IUPAC Nametert-butyl 3-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]piperidine-1-carboxylate
SMILESCCN/C(=N\CCC1CCCN(C(=O)OC(C)(C)C)C1)NC1CCCC1
InChIInChI=1S/C20H38N4O2/c1-5-21-18(23-17-10-6-7-11-17)22-13-12-16-9-8-14-24(15-16)19(25)26-20(2,3)4/h16-17H,5-15H2,1-4H3,(H2,21,22,23)
InChIKeyRDZZYXMOOKMDMD-UHFFFAOYSA-N
XLogP3.52
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 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-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111919265
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
tert-butyl 3-[[N-ethyl-N'-[2-(oxolan-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466312
tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]carbamate
CID 110992747
tert-butyl 4-[3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
CID 110989301
tert-butyl 3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 110939622
tert-butyl 3-[[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111607288
1-cyclohexyl-2-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide
CID 111604591
tert-butyl 3-[[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466386

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]piperidine-1-carboxylate (CID 111799313) is tert-butyl 3-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]piperidine-1-carboxylate is CCN/C(=N\CCC1CCCN(C(=O)OC(C)(C)C)C1)NC1CCCC1.
What is the InChIKey of tert-butyl 3-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is RDZZYXMOOKMDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O2/c1-5-21-18(23-17-10-6-7-11-17)22-13-12-16-9-8-14-24(15-16)19(25)26-20(2,3)4/h16-17H,5-15H2,1-4H3,(H2,21,22,23).
What are the key properties of tert-butyl 3-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]piperidine-1-carboxylate?
tert-butyl 3-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 366.55 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 111799313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).