tert-butyl N-[2-methoxy-4-(4-methylsulfanylbutylamino)phenyl]carbamate

C17H28N2O3S — CID 107241079

IUPACtert-butyl N-[2-methoxy-4-(4-methylsulfanylbutylamino)phenyl]carbamate
SMILESCOc1cc(NCCCCSC)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O3S/c1-17(2,3)22-16(20)19-14-9-8-13(12-15(14)21-4)18-10-6-7-11-23-5/h8-9,12,18H,6-7,10-11H2,1-5H3,(H,19,20)
InChIKeyMRJAAHCUZOUUKC-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.60
Rot. Bonds8

About tert-butyl N-[2-methoxy-4-(4-methylsulfanylbutylamino)phenyl]carbamate

tert-butyl N-[2-methoxy-4-(4-methylsulfanylbutylamino)phenyl]carbamate (PubChem CID 107241079) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is tert-butyl N-[2-methoxy-4-(4-methylsulfanylbutylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methoxy-4-(4-methylsulfanylbutylamino)phenyl]carbamate
PubChem CID107241079
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Nametert-butyl N-[2-methoxy-4-(4-methylsulfanylbutylamino)phenyl]carbamate
SMILESCOc1cc(NCCCCSC)ccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O3S/c1-17(2,3)22-16(20)19-14-9-8-13(12-15(14)21-4)18-10-6-7-11-23-5/h8-9,12,18H,6-7,10-11H2,1-5H3,(H,19,20)
InChIKeyMRJAAHCUZOUUKC-UHFFFAOYSA-N
XLogP4.60
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-methoxy-2-(4-methylsulfanylbutylamino)phenyl]carbamate
CID 107239738
tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate
CID 107239632
tert-butyl N-[2-methoxy-4-(2-methylbutylamino)phenyl]carbamate
CID 103776035
N-[4-methoxy-3-(4-methylsulfanylbutylamino)phenyl]acetamide
CID 103087563
2-methoxy-4-N-(6-methylsulfanylhexyl)benzene-1,4-diamine
CID 114124775
tert-butyl N-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230
tert-butyl N-[4-(chloromethyl)-2-methoxyphenyl]carbamate
CID 117236540
tert-butyl N-[4-(3-hydroxypropyl)-2-methoxyphenyl]carbamate
CID 117451587
tert-butyl N-[2-methoxy-4-[(3-methoxycyclobutyl)amino]phenyl]carbamate
CID 104870570
N-[2-methyl-5-(4-methylsulfanylbutylamino)phenyl]acetamide
CID 103087677
tert-butyl N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]carbamate
CID 75526718
3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile
CID 103088382

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methoxy-4-(4-methylsulfanylbutylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-methoxy-4-(4-methylsulfanylbutylamino)phenyl]carbamate (CID 107241079) is tert-butyl N-[2-methoxy-4-(4-methylsulfanylbutylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methoxy-4-(4-methylsulfanylbutylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methoxy-4-(4-methylsulfanylbutylamino)phenyl]carbamate is COc1cc(NCCCCSC)ccc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methoxy-4-(4-methylsulfanylbutylamino)phenyl]carbamate?
The InChIKey is MRJAAHCUZOUUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-17(2,3)22-16(20)19-14-9-8-13(12-15(14)21-4)18-10-6-7-11-23-5/h8-9,12,18H,6-7,10-11H2,1-5H3,(H,19,20).
What are the key properties of tert-butyl N-[2-methoxy-4-(4-methylsulfanylbutylamino)phenyl]carbamate?
tert-butyl N-[2-methoxy-4-(4-methylsulfanylbutylamino)phenyl]carbamate has a molecular weight of 340.49 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methoxy-4-(4-methylsulfanylbutylamino)phenyl]carbamate is sourced from PubChem (CID 107241079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).