tert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate

C17H34N4O3 — CID 111392495

IUPACtert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCCOCC1CC1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H34N4O3/c1-5-18-15(19-9-6-12-23-13-14-7-8-14)20-10-11-21-16(22)24-17(2,3)4/h14H,5-13H2,1-4H3,(H,21,22)(H2,18,19,20)
InChIKeyFDJISRWYGYRGOL-UHFFFAOYSA-N
MW342.48 g/mol
LogP1.88
Rot. Bonds10

About tert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate (PubChem CID 111392495) has the molecular formula C17H34N4O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
PubChem CID111392495
Molecular FormulaC17H34N4O3
Molecular Weight342.48 g/mol
Exact Mass342.26
IUPAC Nametert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCCOCC1CC1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H34N4O3/c1-5-18-15(19-9-6-12-23-13-14-7-8-14)20-10-11-21-16(22)24-17(2,3)4/h14H,5-13H2,1-4H3,(H,21,22)(H2,18,19,20)
InChIKeyFDJISRWYGYRGOL-UHFFFAOYSA-N
XLogP1.88
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 51.88
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'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884306
2-cyclopentyl-N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111391981
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine
CID 111390577
tert-butyl N-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884562
2-cyclopentyl-N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111391980
tert-butyl N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111129883
tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111240918
methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111391910
tert-butyl N-[3-[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886232
1-(2-butoxyethyl)-2-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111392052
tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111643027
tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
CID 111150576

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate (CID 111392495) is tert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate is CCN/C(=N\CCCOCC1CC1)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate?
The InChIKey is FDJISRWYGYRGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O3/c1-5-18-15(19-9-6-12-23-13-14-7-8-14)20-10-11-21-16(22)24-17(2,3)4/h14H,5-13H2,1-4H3,(H,21,22)(H2,18,19,20).
What are the key properties of tert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate has a molecular weight of 342.48 g/mol, XLogP of 1.88, 10 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'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111392495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).