tert-butyl N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]carbamate

C18H37N5O2 — CID 111884343

IUPACtert-butyl N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CC(CC)N1CCCC1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H37N5O2/c1-6-15(23-12-8-9-13-23)14-22-16(19-7-2)20-10-11-21-17(24)25-18(3,4)5/h15H,6-14H2,1-5H3,(H,21,24)(H2,19,20,22)
InChIKeyLAIRJYQGJFSYEA-UHFFFAOYSA-N
MW355.53 g/mol
LogP1.94
Rot. Bonds8

About tert-butyl N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111884343) has the molecular formula C18H37N5O2 and a molecular weight of 355.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]carbamate
PubChem CID111884343
Molecular FormulaC18H37N5O2
Molecular Weight355.53 g/mol
Exact Mass355.29
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CC(CC)N1CCCC1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H37N5O2/c1-6-15(23-12-8-9-13-23)14-22-16(19-7-2)20-10-11-21-17(24)25-18(3,4)5/h15H,6-14H2,1-5H3,(H,21,24)(H2,19,20,22)
InChIKeyLAIRJYQGJFSYEA-UHFFFAOYSA-N
XLogP1.94
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 51.94
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'}

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Related Compounds

tert-butyl N-[2-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]ethyl]carbamate
CID 111891859
1-ethyl-3-(2-methylsulfanylethyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111345869
tert-butyl N-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111884531
tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111321005
1-(4-ethoxybutyl)-3-ethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111944330
tert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884809
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111392831
tert-butyl N-[3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886656
tert-butyl N-[2-[[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884002
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111652150
tert-butyl N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111147545
tert-butyl N-[3-[[ethylamino-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methylidene]amino]propyl]carbamate
CID 111366229

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]carbamate (CID 111884343) is tert-butyl N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]carbamate is CCN/C(=N\CC(CC)N1CCCC1)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is LAIRJYQGJFSYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O2/c1-6-15(23-12-8-9-13-23)14-22-16(19-7-2)20-10-11-21-17(24)25-18(3,4)5/h15H,6-14H2,1-5H3,(H,21,24)(H2,19,20,22).
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 355.53 g/mol, XLogP of 1.94, 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-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111884343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).