tert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate

C21H40N4O3 — CID 111391813

IUPACtert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
SMILESCCN/C(=N\CC1CCN(C(=O)OC(C)(C)C)CC1)NCCCOCC1CC1
InChIInChI=1S/C21H40N4O3/c1-5-22-19(23-11-6-14-27-16-18-7-8-18)24-15-17-9-12-25(13-10-17)20(26)28-21(2,3)4/h17-18H,5-16H2,1-4H3,(H2,22,23,24)
InChIKeyADIDOCSBGRSMMQ-UHFFFAOYSA-N
MW396.58 g/mol
LogP3.01
Rot. Bonds9

About tert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate (PubChem CID 111391813) has the molecular formula C21H40N4O3 and a molecular weight of 396.58 g/mol. Its IUPAC name is tert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
PubChem CID111391813
Molecular FormulaC21H40N4O3
Molecular Weight396.58 g/mol
Exact Mass396.31
IUPAC Nametert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
SMILESCCN/C(=N\CC1CCN(C(=O)OC(C)(C)C)CC1)NCCCOCC1CC1
InChIInChI=1S/C21H40N4O3/c1-5-22-19(23-11-6-14-27-16-18-7-8-18)24-15-17-9-12-25(13-10-17)20(26)28-21(2,3)4/h17-18H,5-16H2,1-4H3,(H2,22,23,24)
InChIKeyADIDOCSBGRSMMQ-UHFFFAOYSA-N
XLogP3.01
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze tert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111393178
tert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110972060
tert-butyl 4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate
CID 111147101
tert-butyl 4-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063009
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine
CID 111789635
tert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111392495
tert-butyl 4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111194456
tert-butyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111350041
tert-butyl 4-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111215159
tert-butyl 3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 110939622
2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222685
tert-butyl 4-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111215158

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate (CID 111391813) is tert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate is CCN/C(=N\CC1CCN(C(=O)OC(C)(C)C)CC1)NCCCOCC1CC1.
What is the InChIKey of tert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate?
The InChIKey is ADIDOCSBGRSMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O3/c1-5-22-19(23-11-6-14-27-16-18-7-8-18)24-15-17-9-12-25(13-10-17)20(26)28-21(2,3)4/h17-18H,5-16H2,1-4H3,(H2,22,23,24).
What are the key properties of tert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate has a molecular weight of 396.58 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111391813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).