tert-butyl N-[3-[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]propyl]carbamate

C18H35N5O3 — CID 111366229

IUPACtert-butyl N-[3-[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]propyl]carbamate
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCC(=O)N1CCCC1
InChIInChI=1S/C18H35N5O3/c1-5-19-16(21-12-9-15(24)23-13-6-7-14-23)20-10-8-11-22-17(25)26-18(2,3)4/h5-14H2,1-4H3,(H,22,25)(H2,19,20,21)
InChIKeyZSPMACUJFANWMB-UHFFFAOYSA-N
MW369.51 g/mol
LogP1.47
Rot. Bonds8

About tert-butyl N-[3-[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]propyl]carbamate

tert-butyl N-[3-[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]propyl]carbamate (PubChem CID 111366229) has the molecular formula C18H35N5O3 and a molecular weight of 369.51 g/mol. Its IUPAC name is tert-butyl N-[3-[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]propyl]carbamate
PubChem CID111366229
Molecular FormulaC18H35N5O3
Molecular Weight369.51 g/mol
Exact Mass369.27
IUPAC Nametert-butyl N-[3-[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]propyl]carbamate
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCC(=O)N1CCCC1
InChIInChI=1S/C18H35N5O3/c1-5-19-16(21-12-9-15(24)23-13-6-7-14-23)20-10-8-11-22-17(25)26-18(2,3)4/h5-14H2,1-4H3,(H,22,25)(H2,19,20,21)
InChIKeyZSPMACUJFANWMB-UHFFFAOYSA-N
XLogP1.47
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.47
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-[3-[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]propyl]carbamate 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-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111884531
tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
CID 111150576
1-ethyl-2-(2-methoxyethyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 110941086
2-(3-ethoxypropyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111224260
tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate
CID 111886269
tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate
CID 24688946
tert-butyl N-(5-oxo-5-pyrrolidin-1-ylpentyl)carbamate
CID 22027804
2-(3-cyclohexylpropyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111366350
tert-butyl N-[3-[[ethylamino-[2-(2-methylpropanoylamino)ethylamino]methylidene]amino]propyl]carbamate
CID 111887387
tert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886232
tert-butyl N-[2-[[N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111558810
tert-butyl N-[3-[[ethylamino-(2-ethylsulfonylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111887382

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]propyl]carbamate (CID 111366229) is tert-butyl N-[3-[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]propyl]carbamate is CCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCC(=O)N1CCCC1.
What is the InChIKey of tert-butyl N-[3-[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]propyl]carbamate?
The InChIKey is ZSPMACUJFANWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O3/c1-5-19-16(21-12-9-15(24)23-13-6-7-14-23)20-10-8-11-22-17(25)26-18(2,3)4/h5-14H2,1-4H3,(H,22,25)(H2,19,20,21).
What are the key properties of tert-butyl N-[3-[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]propyl]carbamate?
tert-butyl N-[3-[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]propyl]carbamate has a molecular weight of 369.51 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]propyl]carbamate is sourced from PubChem (CID 111366229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).