tert-butyl 4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate

C21H35N5O2 — CID 111194456

IUPACtert-butyl 4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
SMILESCCN/C(=N\CC1CCN(C(=O)OC(C)(C)C)CC1)NCCc1ccccn1
InChIInChI=1S/C21H35N5O2/c1-5-22-19(24-13-9-18-8-6-7-12-23-18)25-16-17-10-14-26(15-11-17)20(27)28-21(2,3)4/h6-8,12,17H,5,9-11,13-16H2,1-4H3,(H2,22,24,25)
InChIKeyQWBWEDUZJUUDRB-UHFFFAOYSA-N
MW389.54 g/mol
LogP2.83
Rot. Bonds6

About tert-butyl 4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate (PubChem CID 111194456) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is tert-butyl 4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
PubChem CID111194456
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Nametert-butyl 4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
SMILESCCN/C(=N\CC1CCN(C(=O)OC(C)(C)C)CC1)NCCc1ccccn1
InChIInChI=1S/C21H35N5O2/c1-5-22-19(24-13-9-18-8-6-7-12-23-18)25-16-17-10-14-26(15-11-17)20(27)28-21(2,3)4/h6-8,12,17H,5,9-11,13-16H2,1-4H3,(H2,22,24,25)
InChIKeyQWBWEDUZJUUDRB-UHFFFAOYSA-N
XLogP2.83
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.83
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-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111350041
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194482
tert-butyl 4-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111215159
tert-butyl 4-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111215158
tert-butyl 3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 111547500
tert-butyl 3-[[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 110968078
tert-butyl 4-[[(2-pyridin-2-ylacetyl)amino]methyl]piperidine-1-carboxylate
CID 139805130
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111762423
tert-butyl 4-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111192556
tert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111391813
tert-butyl N-[3-[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111194709
tert-butyl 4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate
CID 111147101

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate (CID 111194456) is tert-butyl 4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate is CCN/C(=N\CC1CCN(C(=O)OC(C)(C)C)CC1)NCCc1ccccn1.
What is the InChIKey of tert-butyl 4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate?
The InChIKey is QWBWEDUZJUUDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-5-22-19(24-13-9-18-8-6-7-12-23-18)25-16-17-10-14-26(15-11-17)20(27)28-21(2,3)4/h6-8,12,17H,5,9-11,13-16H2,1-4H3,(H2,22,24,25).
What are the key properties of tert-butyl 4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111194456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).