tert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate

C18H38N6O2 — CID 111884809

IUPACtert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCN1CCCN(C)CC1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H38N6O2/c1-6-19-16(20-8-9-22-17(25)26-18(2,3)4)21-10-13-24-12-7-11-23(5)14-15-24/h6-15H2,1-5H3,(H,22,25)(H2,19,20,21)
InChIKeyVYNSDVRCTAZBQF-UHFFFAOYSA-N
MW370.54 g/mol
LogP0.70
Rot. Bonds7

About tert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111884809) has the molecular formula C18H38N6O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
PubChem CID111884809
Molecular FormulaC18H38N6O2
Molecular Weight370.54 g/mol
Exact Mass370.31
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCN1CCCN(C)CC1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H38N6O2/c1-6-19-16(20-8-9-22-17(25)26-18(2,3)4)21-10-13-24-12-7-11-23(5)14-15-24/h6-15H2,1-5H3,(H,22,25)(H2,19,20,21)
InChIKeyVYNSDVRCTAZBQF-UHFFFAOYSA-N
XLogP0.70
TPSA81.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 50.70
H-Bond Donors ≤ 53
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'}

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Related Compounds

tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate
CID 111886269
tert-butyl N-[1-[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111728979
tert-butyl N-[2-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111884855
tert-butyl N-[2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]ethyl]carbamate
CID 169093880
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-prop-2-enylguanidine
CID 136926048
tert-butyl N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111147545
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111892172
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
1-tert-butyl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 110965667
tert-butyl N-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111884531
tert-butyl N-[2-[[N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111884051

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate (CID 111884809) is tert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate is CCN/C(=N\CCN1CCCN(C)CC1)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is VYNSDVRCTAZBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N6O2/c1-6-19-16(20-8-9-22-17(25)26-18(2,3)4)21-10-13-24-12-7-11-23(5)14-15-24/h6-15H2,1-5H3,(H,22,25)(H2,19,20,21).
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 370.54 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111884809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).