tert-butyl N-[2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate

C17H29ClN2O2S — CID 107441541

IUPACtert-butyl N-[2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate
SMILESCC(NCC(CNC(=O)OC(C)(C)C)C(C)C)c1ccc(Cl)s1
InChIInChI=1S/C17H29ClN2O2S/c1-11(2)13(10-20-16(21)22-17(4,5)6)9-19-12(3)14-7-8-15(18)23-14/h7-8,11-13,19H,9-10H2,1-6H3,(H,20,21)
InChIKeyKAWXPXIOYBISEZ-UHFFFAOYSA-N
MW360.95 g/mol
LogP4.85
Rot. Bonds7

About tert-butyl N-[2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate

tert-butyl N-[2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate (PubChem CID 107441541) has the molecular formula C17H29ClN2O2S and a molecular weight of 360.95 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate
PubChem CID107441541
Molecular FormulaC17H29ClN2O2S
Molecular Weight360.95 g/mol
Exact Mass360.16
IUPAC Nametert-butyl N-[2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate
SMILESCC(NCC(CNC(=O)OC(C)(C)C)C(C)C)c1ccc(Cl)s1
InChIInChI=1S/C17H29ClN2O2S/c1-11(2)13(10-20-16(21)22-17(4,5)6)9-19-12(3)14-7-8-15(18)23-14/h7-8,11-13,19H,9-10H2,1-6H3,(H,20,21)
InChIKeyKAWXPXIOYBISEZ-UHFFFAOYSA-N
XLogP4.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.95
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethyl]carbamate
CID 115607022
tert-butyl N-[3-methyl-2-[(1-thiophen-2-ylethylamino)methyl]butyl]carbamate
CID 107441231
tert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]-2-cyclopropylethyl]carbamate
CID 103785726
tert-butyl N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]phenyl]carbamate
CID 107239977
tert-butyl N-[2-[(but-3-en-2-ylamino)methyl]-3-methylbutyl]carbamate
CID 107442753
methyl N-[1-(5-chlorothiophen-2-yl)ethyl]carbamate
CID 115579886
tert-butyl N-[2-[(4-hydroxypentan-2-ylamino)methyl]-3-methylbutyl]carbamate
CID 107442650
methyl 3-methyl-2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]butanoate
CID 107441353
methyl 2-[1-(5-chlorothiophen-2-yl)ethylamino]acetate
CID 43438917
tert-butyl N-[2-[[1-(dimethylamino)propan-2-ylamino]methyl]-3-methylbutyl]carbamate
CID 107442613
ethyl 2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate
CID 107442062
N-[1-(5-chlorothiophen-2-yl)ethyl]-3,3-dimethylbutan-1-amine
CID 61469472

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate (CID 107441541) is tert-butyl N-[2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate is CC(NCC(CNC(=O)OC(C)(C)C)C(C)C)c1ccc(Cl)s1.
What is the InChIKey of tert-butyl N-[2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate?
The InChIKey is KAWXPXIOYBISEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2O2S/c1-11(2)13(10-20-16(21)22-17(4,5)6)9-19-12(3)14-7-8-15(18)23-14/h7-8,11-13,19H,9-10H2,1-6H3,(H,20,21).
What are the key properties of tert-butyl N-[2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate?
tert-butyl N-[2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate has a molecular weight of 360.95 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate is sourced from PubChem (CID 107441541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).