tert-butyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate

C24H37N5O3 — CID 111414196

IUPACtert-butyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H37N5O3/c1-24(2,3)32-23(31)28-14-11-19(12-15-28)17-27-22(25-4)26-16-18-7-9-20(10-8-18)29-13-5-6-21(29)30/h7-10,19H,5-6,11-17H2,1-4H3,(H2,25,26,27)
InChIKeyGKARKTDZTLLXPV-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.13
Rot. Bonds5

About tert-butyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 111414196) has the molecular formula C24H37N5O3 and a molecular weight of 443.59 g/mol. Its IUPAC name is tert-butyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID111414196
Molecular FormulaC24H37N5O3
Molecular Weight443.59 g/mol
Exact Mass443.29
IUPAC Nametert-butyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H37N5O3/c1-24(2,3)32-23(31)28-14-11-19(12-15-28)17-27-22(25-4)26-16-18-7-9-20(10-8-18)29-13-5-6-21(29)30/h7-10,19H,5-6,11-17H2,1-4H3,(H2,25,26,27)
InChIKeyGKARKTDZTLLXPV-UHFFFAOYSA-N
XLogP3.13
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.13
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

2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111414021
tert-butyl 4-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111131754
tert-butyl 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111873615
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111789710
ethyl 4-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328818
1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413520
1-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084
2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413064
tert-butyl 4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111360873
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413462
1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413863
1-[(4-cyanophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate (CID 111414196) is tert-butyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate is C/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is GKARKTDZTLLXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O3/c1-24(2,3)32-23(31)28-14-11-19(12-15-28)17-27-22(25-4)26-16-18-7-9-20(10-8-18)29-13-5-6-21(29)30/h7-10,19H,5-6,11-17H2,1-4H3,(H2,25,26,27).
What are the key properties of tert-butyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111414196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).