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

C15H31N3O3 — CID 169093880

IUPACtert-butyl N-[2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]ethyl]carbamate
SMILESCN1CCCN(CCOCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H31N3O3/c1-15(2,3)21-14(19)16-6-12-20-13-11-18-8-5-7-17(4)9-10-18/h5-13H2,1-4H3,(H,16,19)
InChIKeyHYWMJNOPLVNOQB-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.17
Rot. Bonds6

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

tert-butyl N-[2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]ethyl]carbamate (PubChem CID 169093880) has the molecular formula C15H31N3O3 and a molecular weight of 301.43 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]ethyl]carbamate
PubChem CID169093880
Molecular FormulaC15H31N3O3
Molecular Weight301.43 g/mol
Exact Mass301.24
IUPAC Nametert-butyl N-[2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]ethyl]carbamate
SMILESCN1CCCN(CCOCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H31N3O3/c1-15(2,3)21-14(19)16-6-12-20-13-11-18-8-5-7-17(4)9-10-18/h5-13H2,1-4H3,(H,16,19)
InChIKeyHYWMJNOPLVNOQB-UHFFFAOYSA-N
XLogP1.17
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 158666414
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CID 170919495
tert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884809
N-[2-[2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 164557571
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[3-[4-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]carbamate
CID 176953652
tert-butyl N-[2-[2-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]ethoxy]ethyl]carbamate
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tert-butyl N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]carbamate
CID 19420462
(2S)-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrrolidine-2-carboxylic acid
CID 175604221
tert-butyl N-[2-[3-(4-methylpiperazin-1-yl)propylamino]propyl]carbamate
CID 103387457
tert-butyl N-[2-[3-(4-azidopiperidin-1-yl)propoxy]ethyl]carbamate
CID 168832802

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]ethyl]carbamate (CID 169093880) is tert-butyl N-[2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]ethyl]carbamate is CN1CCCN(CCOCCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]ethyl]carbamate?
The InChIKey is HYWMJNOPLVNOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3/c1-15(2,3)21-14(19)16-6-12-20-13-11-18-8-5-7-17(4)9-10-18/h5-13H2,1-4H3,(H,16,19).
What are the key properties of tert-butyl N-[2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]ethyl]carbamate has a molecular weight of 301.43 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]ethyl]carbamate is sourced from PubChem (CID 169093880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).