tert-butyl N-[2-[[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]amino]ethyl]carbamate

C17H37N5O2 — CID 111883691

IUPACtert-butyl N-[2-[[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCN(CC)C(C)C)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H37N5O2/c1-8-18-15(20-12-13-22(9-2)14(3)4)19-10-11-21-16(23)24-17(5,6)7/h14H,8-13H2,1-7H3,(H,21,23)(H2,18,19,20)
InChIKeyHWICIBQBCZFIJT-UHFFFAOYSA-N
MW343.52 g/mol
LogP1.80
Rot. Bonds9

About tert-butyl N-[2-[[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111883691) has the molecular formula C17H37N5O2 and a molecular weight of 343.52 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]amino]ethyl]carbamate
PubChem CID111883691
Molecular FormulaC17H37N5O2
Molecular Weight343.52 g/mol
Exact Mass343.29
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCN(CC)C(C)C)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H37N5O2/c1-8-18-15(20-12-13-22(9-2)14(3)4)19-10-11-21-16(23)24-17(5,6)7/h14H,8-13H2,1-7H3,(H,21,23)(H2,18,19,20)
InChIKeyHWICIBQBCZFIJT-UHFFFAOYSA-N
XLogP1.80
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 51.80
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-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111248908
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CID 111887153
tert-butyl N-[3-[[ethylamino-[2-(2-methylpropanoylamino)ethylamino]methylidene]amino]propyl]carbamate
CID 111887387
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941681
tert-butyl N-[2-[[N'-(2-acetamidoethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884006
tert-butyl N-[2-[[N'-[2-(2,2-dimethylpropanoylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111884011
tert-butyl N-[3-[[[3-(diethylamino)propylamino]-(ethylamino)methylidene]amino]propyl]carbamate
CID 111887623
tert-butyl N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111129883
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-prop-2-ynylguanidine
CID 136922005
tert-butyl N-[2-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]ethyl]carbamate
CID 111891859
tert-butyl N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]carbamate
CID 111150576
tert-butyl N-[2-[[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884002

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]amino]ethyl]carbamate (CID 111883691) is tert-butyl N-[2-[[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]amino]ethyl]carbamate is CCN/C(=N\CCN(CC)C(C)C)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is HWICIBQBCZFIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5O2/c1-8-18-15(20-12-13-22(9-2)14(3)4)19-10-11-21-16(23)24-17(5,6)7/h14H,8-13H2,1-7H3,(H,21,23)(H2,18,19,20).
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 343.52 g/mol, XLogP of 1.80, 9 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-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111883691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).