tert-butyl N-[1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamate;ethane

C17H37N3O2 — CID 143651489

IUPACtert-butyl N-[1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamate;ethane
SMILESCC.CN(C)CCN1CCCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H31N3O2.C2H6/c1-15(2,3)20-14(19)16-13-7-6-9-18(10-8-13)12-11-17(4)5;1-2/h13H,6-12H2,1-5H3,(H,16,19);1-2H3
InChIKeyMHBIUTOYJUTTGQ-UHFFFAOYSA-N
MW315.50 g/mol
LogP2.95
Rot. Bonds4

About tert-butyl N-[1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamate;ethane

tert-butyl N-[1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamate;ethane (PubChem CID 143651489) has the molecular formula C17H37N3O2 and a molecular weight of 315.50 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamate;ethane
PubChem CID143651489
Molecular FormulaC17H37N3O2
Molecular Weight315.50 g/mol
Exact Mass315.29
IUPAC Nametert-butyl N-[1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamate;ethane
SMILESCC.CN(C)CCN1CCCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H31N3O2.C2H6/c1-15(2,3)20-14(19)16-13-7-6-9-18(10-8-13)12-11-17(4)5;1-2/h13H,6-12H2,1-5H3,(H,16,19);1-2H3
InChIKeyMHBIUTOYJUTTGQ-UHFFFAOYSA-N
XLogP2.95
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamate
CID 70931463
tert-butyl N-(1-acetylazepan-4-yl)carbamate
CID 123656997
tert-butyl N-(1-methylpiperidin-4-yl)carbamate;ethane
CID 142994161
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylcarbamic acid
CID 90951819
tert-butyl N-[1-(2-ethylsulfanylethyl)piperidin-4-yl]carbamate
CID 69118169
tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
CID 53255882
tert-butyl N-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]piperidin-4-yl]carbamate
CID 156865630
tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate
CID 22562166
tert-butyl N-[1-[2-(2-prop-2-ynoxyethoxy)ethyl]piperidin-4-yl]carbamate
CID 177054515
tert-butyl N-[(3R)-1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]carbamate
CID 171852591
tert-butyl N-(1-cyclopropylazocan-5-yl)carbamate
CID 166867024
tert-butyl N-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]carbamate
CID 46318296

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamate;ethane (CID 143651489) is tert-butyl N-[1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamate;ethane is CC.CN(C)CCN1CCCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamate;ethane?
The InChIKey is MHBIUTOYJUTTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2.C2H6/c1-15(2,3)20-14(19)16-13-7-6-9-18(10-8-13)12-11-17(4)5;1-2/h13H,6-12H2,1-5H3,(H,16,19);1-2H3.
What are the key properties of tert-butyl N-[1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamate;ethane?
tert-butyl N-[1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamate;ethane has a molecular weight of 315.50 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamate;ethane is sourced from PubChem (CID 143651489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).