tert-butyl N-[4-[1-(3-bromothiophen-2-yl)ethylamino]cyclohexyl]carbamate

C17H27BrN2O2S — CID 103785654

IUPACtert-butyl N-[4-[1-(3-bromothiophen-2-yl)ethylamino]cyclohexyl]carbamate
SMILESCC(NC1CCC(NC(=O)OC(C)(C)C)CC1)c1sccc1Br
InChIInChI=1S/C17H27BrN2O2S/c1-11(15-14(18)9-10-23-15)19-12-5-7-13(8-6-12)20-16(21)22-17(2,3)4/h9-13,19H,5-8H2,1-4H3,(H,20,21)
InChIKeyHNZZXSHSWOAGJH-UHFFFAOYSA-N
MW403.39 g/mol
LogP5.00
Rot. Bonds4

About tert-butyl N-[4-[1-(3-bromothiophen-2-yl)ethylamino]cyclohexyl]carbamate

tert-butyl N-[4-[1-(3-bromothiophen-2-yl)ethylamino]cyclohexyl]carbamate (PubChem CID 103785654) has the molecular formula C17H27BrN2O2S and a molecular weight of 403.39 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(3-bromothiophen-2-yl)ethylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(3-bromothiophen-2-yl)ethylamino]cyclohexyl]carbamate
PubChem CID103785654
Molecular FormulaC17H27BrN2O2S
Molecular Weight403.39 g/mol
Exact Mass402.10
IUPAC Nametert-butyl N-[4-[1-(3-bromothiophen-2-yl)ethylamino]cyclohexyl]carbamate
SMILESCC(NC1CCC(NC(=O)OC(C)(C)C)CC1)c1sccc1Br
InChIInChI=1S/C17H27BrN2O2S/c1-11(15-14(18)9-10-23-15)19-12-5-7-13(8-6-12)20-16(21)22-17(2,3)4/h9-13,19H,5-8H2,1-4H3,(H,20,21)
InChIKeyHNZZXSHSWOAGJH-UHFFFAOYSA-N
XLogP5.00
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[1-(3-bromothiophen-2-yl)ethylamino]propan-2-yl]carbamate
CID 107247394
1-[4-[1-(3-bromothiophen-2-yl)ethylamino]piperidin-1-yl]-2-methoxyethanone
CID 43791438
tert-butyl N-[1-[1-(3-bromothiophen-2-yl)ethylamino]butan-2-yl]carbamate
CID 107250123
tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]butyl]carbamate
CID 107250780
tert-butyl N-[3-(1-thiophen-2-ylethylamino)cyclohexyl]carbamate
CID 103720059
tert-butyl N-[4-[[(1R)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]amino]cyclohexyl]carbamate
CID 97103222
N-[1-(3-bromothiophen-2-yl)ethyl]-3-methoxycyclobutan-1-amine
CID 104584469
tert-butyl N-[3-[1-(3-bromothiophen-2-yl)ethylamino]phenyl]carbamate
CID 107239784
tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-N-cyclopropylcarbamate
CID 107246317
tert-butyl N-[4-(2,6-dibromoanilino)cyclohexyl]carbamate
CID 107597180
tert-butyl N-[3-[1-(4-bromothiophen-2-yl)ethylamino]cyclobutyl]carbamate
CID 107354580
tert-butyl N-[3-[1-(5-bromofuran-2-yl)ethylamino]cyclobutyl]carbamate
CID 107239119

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(3-bromothiophen-2-yl)ethylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(3-bromothiophen-2-yl)ethylamino]cyclohexyl]carbamate (CID 103785654) is tert-butyl N-[4-[1-(3-bromothiophen-2-yl)ethylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(3-bromothiophen-2-yl)ethylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(3-bromothiophen-2-yl)ethylamino]cyclohexyl]carbamate is CC(NC1CCC(NC(=O)OC(C)(C)C)CC1)c1sccc1Br.
What is the InChIKey of tert-butyl N-[4-[1-(3-bromothiophen-2-yl)ethylamino]cyclohexyl]carbamate?
The InChIKey is HNZZXSHSWOAGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O2S/c1-11(15-14(18)9-10-23-15)19-12-5-7-13(8-6-12)20-16(21)22-17(2,3)4/h9-13,19H,5-8H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[4-[1-(3-bromothiophen-2-yl)ethylamino]cyclohexyl]carbamate?
tert-butyl N-[4-[1-(3-bromothiophen-2-yl)ethylamino]cyclohexyl]carbamate has a molecular weight of 403.39 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(3-bromothiophen-2-yl)ethylamino]cyclohexyl]carbamate is sourced from PubChem (CID 103785654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).