ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate

C18H34N4O4 — CID 111729715

IUPACethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OCC)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H34N4O4/c1-6-19-16(20-11-8-9-15(23)25-7-2)22-12-10-14(13-22)21-17(24)26-18(3,4)5/h14H,6-13H2,1-5H3,(H,19,20)(H,21,24)
InChIKeyFXXRZJAHKCRMQV-UHFFFAOYSA-N
MW370.49 g/mol
LogP1.89
Rot. Bonds7

About ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate

ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate (PubChem CID 111729715) has the molecular formula C18H34N4O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate
PubChem CID111729715
Molecular FormulaC18H34N4O4
Molecular Weight370.49 g/mol
Exact Mass370.26
IUPAC Nameethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate
SMILESCCN/C(=N\CCCC(=O)OCC)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H34N4O4/c1-6-19-16(20-11-8-9-15(23)25-7-2)22-12-10-14(13-22)21-17(24)26-18(3,4)5/h14H,6-13H2,1-5H3,(H,19,20)(H,21,24)
InChIKeyFXXRZJAHKCRMQV-UHFFFAOYSA-N
XLogP1.89
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730263
ethyl 7-[[N-methyl-C-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]carbonimidoyl]amino]heptanoate
CID 111729471
tert-butyl N-[1-[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729069
tert-butyl N-[1-[N-ethyl-N'-[4-(4-methylpiperidin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729409
ethyl 4-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]butanoate
CID 111550322
tert-butyl N-[1-[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111728997
tert-butyl N-[1-[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111728964
tert-butyl N-[1-[N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730529
tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729672
tert-butyl N-[1-[N-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729713
tert-butyl N-[2-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111729372
tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730010

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate?
The IUPAC name of ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate (CID 111729715) is ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate.
What is the SMILES notation for ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate?
The canonical SMILES for ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate is CCN/C(=N\CCCC(=O)OCC)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate?
The InChIKey is FXXRZJAHKCRMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O4/c1-6-19-16(20-11-8-9-15(23)25-7-2)22-12-10-14(13-22)21-17(24)26-18(3,4)5/h14H,6-13H2,1-5H3,(H,19,20)(H,21,24).
What are the key properties of ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate?
ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate has a molecular weight of 370.49 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate is sourced from PubChem (CID 111729715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).