tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate

C22H35N5O3 — CID 111883699

IUPACtert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N5O3/c1-5-23-20(24-12-13-25-21(29)30-22(2,3)4)26-15-17-9-6-7-10-18(17)16-27-14-8-11-19(27)28/h6-7,9-10H,5,8,11-16H2,1-4H3,(H,25,29)(H2,23,24,26)
InChIKeyGHSQEDLWQKVJPS-UHFFFAOYSA-N
MW417.55 g/mol
LogP2.39
Rot. Bonds8

About tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111883699) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
PubChem CID111883699
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H35N5O3/c1-5-23-20(24-12-13-25-21(29)30-22(2,3)4)26-15-17-9-6-7-10-18(17)16-27-14-8-11-19(27)28/h6-7,9-10H,5,8,11-16H2,1-4H3,(H,25,29)(H2,23,24,26)
InChIKeyGHSQEDLWQKVJPS-UHFFFAOYSA-N
XLogP2.39
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.39
H-Bond Donors ≤ 53
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 N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883698
1,3-diethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110914902
1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225208
1-ethyl-3-(2-methoxyethyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110939405
1-(3-ethoxypropyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111221759
1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004738
tert-butyl 3-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465827
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111362539
tert-butyl N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111147545
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111717360
1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903945
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111208191

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate (CID 111883699) is tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate is CCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is GHSQEDLWQKVJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3/c1-5-23-20(24-12-13-25-21(29)30-22(2,3)4)26-15-17-9-6-7-10-18(17)16-27-14-8-11-19(27)28/h6-7,9-10H,5,8,11-16H2,1-4H3,(H,25,29)(H2,23,24,26).
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 417.55 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111883699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).