tert-butyl 4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate

C21H39N5O3 — CID 111147101

IUPACtert-butyl 4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate
SMILESCCN/C(=N\CC1CCN(C(=O)OC(C)(C)C)CC1)NCCCN1CCCC1=O
InChIInChI=1S/C21H39N5O3/c1-5-22-19(23-11-7-13-25-12-6-8-18(25)27)24-16-17-9-14-26(15-10-17)20(28)29-21(2,3)4/h17H,5-16H2,1-4H3,(H2,22,23,24)
InChIKeyAEMZGSSDWNVSSM-UHFFFAOYSA-N
MW409.58 g/mol
LogP2.20
Rot. Bonds7

About tert-butyl 4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate (PubChem CID 111147101) has the molecular formula C21H39N5O3 and a molecular weight of 409.58 g/mol. Its IUPAC name is tert-butyl 4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate
PubChem CID111147101
Molecular FormulaC21H39N5O3
Molecular Weight409.58 g/mol
Exact Mass409.31
IUPAC Nametert-butyl 4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate
SMILESCCN/C(=N\CC1CCN(C(=O)OC(C)(C)C)CC1)NCCCN1CCCC1=O
InChIInChI=1S/C21H39N5O3/c1-5-22-19(23-11-7-13-25-12-6-8-18(25)27)24-16-17-9-14-26(15-10-17)20(28)29-21(2,3)4/h17H,5-16H2,1-4H3,(H2,22,23,24)
InChIKeyAEMZGSSDWNVSSM-UHFFFAOYSA-N
XLogP2.20
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 52.20
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'}

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Related Compounds

tert-butyl 3-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate
CID 111147416
1-ethyl-2-[(4-methylcyclohexyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146447
tert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110972060
tert-butyl 4-[[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111391813
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111147436
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111148019
tert-butyl N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111147545
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111749811
tert-butyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111350041
tert-butyl 4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111194456
tert-butyl 4-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111215159
1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111348170

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate (CID 111147101) is tert-butyl 4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate is CCN/C(=N\CC1CCN(C(=O)OC(C)(C)C)CC1)NCCCN1CCCC1=O.
What is the InChIKey of tert-butyl 4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate?
The InChIKey is AEMZGSSDWNVSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O3/c1-5-22-19(23-11-7-13-25-12-6-8-18(25)27)24-16-17-9-14-26(15-10-17)20(28)29-21(2,3)4/h17H,5-16H2,1-4H3,(H2,22,23,24).
What are the key properties of tert-butyl 4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate has a molecular weight of 409.58 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111147101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).