tert-butyl N-[2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentyl]carbamate

C17H28Cl2N2O2S — CID 114082811

IUPACtert-butyl N-[2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentyl]carbamate
SMILESCC(C)CC(CNC(=O)OC(C)(C)C)NC(C)c1cc(Cl)sc1Cl
InChIInChI=1S/C17H28Cl2N2O2S/c1-10(2)7-12(9-20-16(22)23-17(4,5)6)21-11(3)13-8-14(18)24-15(13)19/h8,10-12,21H,7,9H2,1-6H3,(H,20,22)
InChIKeyGAGPVCHCNMPXSO-UHFFFAOYSA-N
MW395.40 g/mol
LogP5.64
Rot. Bonds7

About tert-butyl N-[2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentyl]carbamate

tert-butyl N-[2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentyl]carbamate (PubChem CID 114082811) has the molecular formula C17H28Cl2N2O2S and a molecular weight of 395.40 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentyl]carbamate
PubChem CID114082811
Molecular FormulaC17H28Cl2N2O2S
Molecular Weight395.40 g/mol
Exact Mass394.12
IUPAC Nametert-butyl N-[2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentyl]carbamate
SMILESCC(C)CC(CNC(=O)OC(C)(C)C)NC(C)c1cc(Cl)sc1Cl
InChIInChI=1S/C17H28Cl2N2O2S/c1-10(2)7-12(9-20-16(22)23-17(4,5)6)21-11(3)13-8-14(18)24-15(13)19/h8,10-12,21H,7,9H2,1-6H3,(H,20,22)
InChIKeyGAGPVCHCNMPXSO-UHFFFAOYSA-N
XLogP5.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.40
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentanoic acid
CID 114082706
tert-butyl N-[4-methyl-2-(3-methylbutan-2-ylamino)pentyl]carbamate
CID 103782936
tert-butyl N-[2-(1-cyclopropylethylamino)-4-methylpentyl]carbamate
CID 103729667
tert-butyl N-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentyl]carbamate
CID 107253757
tert-butyl N-[4-methyl-2-(5-methylhexan-2-ylamino)pentyl]carbamate
CID 107252263
tert-butyl N-[(2S)-1-(methoxycarbonylamino)-4-methylpentan-2-yl]carbamate
CID 110288510
tert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethyl]carbamate
CID 115607022
tert-butyl N-[1-[(4-chlorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 20814870
tert-butyl N-[2-(1,1-dimethoxypropan-2-ylamino)-4-methylpentyl]carbamate
CID 107252224
tert-butyl N-[2-(3-methoxybutan-2-ylamino)-4-methylpentyl]carbamate
CID 103782950
tert-butyl N-[2-[1-(2,5-difluorophenyl)ethylamino]butyl]carbamate
CID 107251325
tert-butyl N-[2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate
CID 107441541

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentyl]carbamate (CID 114082811) is tert-butyl N-[2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentyl]carbamate is CC(C)CC(CNC(=O)OC(C)(C)C)NC(C)c1cc(Cl)sc1Cl.
What is the InChIKey of tert-butyl N-[2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentyl]carbamate?
The InChIKey is GAGPVCHCNMPXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28Cl2N2O2S/c1-10(2)7-12(9-20-16(22)23-17(4,5)6)21-11(3)13-8-14(18)24-15(13)19/h8,10-12,21H,7,9H2,1-6H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentyl]carbamate?
tert-butyl N-[2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentyl]carbamate has a molecular weight of 395.40 g/mol, XLogP of 5.64, 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-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentyl]carbamate is sourced from PubChem (CID 114082811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).