methyl 5-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]pentanoate

C16H30N4O3 — CID 111147851

IUPACmethyl 5-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]pentanoate
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCCCC(=O)OC
InChIInChI=1S/C16H30N4O3/c1-3-17-16(18-10-5-4-9-15(22)23-2)19-11-7-13-20-12-6-8-14(20)21/h3-13H2,1-2H3,(H2,17,18,19)
InChIKeyKIBVLAMSXBGWKE-UHFFFAOYSA-N
MW326.44 g/mol
LogP0.90
Rot. Bonds10

About methyl 5-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]pentanoate

methyl 5-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]pentanoate (PubChem CID 111147851) has the molecular formula C16H30N4O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is methyl 5-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]pentanoate
PubChem CID111147851
Molecular FormulaC16H30N4O3
Molecular Weight326.44 g/mol
Exact Mass326.23
IUPAC Namemethyl 5-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]pentanoate
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCCCC(=O)OC
InChIInChI=1S/C16H30N4O3/c1-3-17-16(18-10-5-4-9-15(22)23-2)19-11-7-13-20-12-6-8-14(20)21/h3-13H2,1-2H3,(H2,17,18,19)
InChIKeyKIBVLAMSXBGWKE-UHFFFAOYSA-N
XLogP0.90
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 50.90
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

1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348368
1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147713
tert-butyl N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111147545
1-ethyl-3-(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 110978181
1-(4-ethoxybutyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347811
1-[2-(diethylamino)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147916
1-(3-ethoxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111225025
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147878
methyl 5-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]pentanoate
CID 110971881
1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147483
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111558837
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111146773

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]pentanoate?
The IUPAC name of methyl 5-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]pentanoate (CID 111147851) is methyl 5-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]pentanoate is CCN/C(=N\CCCN1CCCC1=O)NCCCCC(=O)OC.
What is the InChIKey of methyl 5-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]pentanoate?
The InChIKey is KIBVLAMSXBGWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O3/c1-3-17-16(18-10-5-4-9-15(22)23-2)19-11-7-13-20-12-6-8-14(20)21/h3-13H2,1-2H3,(H2,17,18,19).
What are the key properties of methyl 5-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]pentanoate?
methyl 5-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]pentanoate has a molecular weight of 326.44 g/mol, XLogP of 0.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]pentanoate is sourced from PubChem (CID 111147851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).