tert-butyl N-[4-[4-(4-amino-2-methoxyphenoxy)butyl]phenyl]carbamate

C22H30N2O4 — CID 142744776

IUPACtert-butyl N-[4-[4-(4-amino-2-methoxyphenoxy)butyl]phenyl]carbamate
SMILESCOc1cc(N)ccc1OCCCCc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H30N2O4/c1-22(2,3)28-21(25)24-18-11-8-16(9-12-18)7-5-6-14-27-19-13-10-17(23)15-20(19)26-4/h8-13,15H,5-7,14,23H2,1-4H3,(H,24,25)
InChIKeyLWRVFGAQHFFLMG-UHFFFAOYSA-N
MW386.49 g/mol
LogP5.03
Rot. Bonds8

About tert-butyl N-[4-[4-(4-amino-2-methoxyphenoxy)butyl]phenyl]carbamate

tert-butyl N-[4-[4-(4-amino-2-methoxyphenoxy)butyl]phenyl]carbamate (PubChem CID 142744776) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(4-amino-2-methoxyphenoxy)butyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(4-amino-2-methoxyphenoxy)butyl]phenyl]carbamate
PubChem CID142744776
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Nametert-butyl N-[4-[4-(4-amino-2-methoxyphenoxy)butyl]phenyl]carbamate
SMILESCOc1cc(N)ccc1OCCCCc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H30N2O4/c1-22(2,3)28-21(25)24-18-11-8-16(9-12-18)7-5-6-14-27-19-13-10-17(23)15-20(19)26-4/h8-13,15H,5-7,14,23H2,1-4H3,(H,24,25)
InChIKeyLWRVFGAQHFFLMG-UHFFFAOYSA-N
XLogP5.03
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(4-amino-2-methoxyphenoxy)acetate
CID 58858064
tert-butyl N-[4-(7-methyloctyl)phenyl]carbamate
CID 66988932
tert-butyl N-[5-(3-aminopropyl)-2-methoxyphenyl]carbamate
CID 117450332
tert-butyl N-[5-(2-aminoethyl)-2-methoxyphenyl]carbamate
CID 117420116
tert-butyl N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]carbamate
CID 33104899
tert-butyl N-[4-[2-[3-(4-aminophenyl)propylamino]-2-oxoethyl]sulfanylphenyl]carbamate
CID 58756782
tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate
CID 86597246
6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid
CID 70436873
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[[3-methoxy-4-[2-(methylamino)ethoxy]phenyl]methyl]carbamate
CID 10710098
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005
methyl N-[4-(4-aminobutyl)phenyl]carbamate
CID 117318517

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(4-amino-2-methoxyphenoxy)butyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(4-amino-2-methoxyphenoxy)butyl]phenyl]carbamate (CID 142744776) is tert-butyl N-[4-[4-(4-amino-2-methoxyphenoxy)butyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(4-amino-2-methoxyphenoxy)butyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(4-amino-2-methoxyphenoxy)butyl]phenyl]carbamate is COc1cc(N)ccc1OCCCCc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[4-(4-amino-2-methoxyphenoxy)butyl]phenyl]carbamate?
The InChIKey is LWRVFGAQHFFLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-22(2,3)28-21(25)24-18-11-8-16(9-12-18)7-5-6-14-27-19-13-10-17(23)15-20(19)26-4/h8-13,15H,5-7,14,23H2,1-4H3,(H,24,25).
What are the key properties of tert-butyl N-[4-[4-(4-amino-2-methoxyphenoxy)butyl]phenyl]carbamate?
tert-butyl N-[4-[4-(4-amino-2-methoxyphenoxy)butyl]phenyl]carbamate has a molecular weight of 386.49 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(4-amino-2-methoxyphenoxy)butyl]phenyl]carbamate is sourced from PubChem (CID 142744776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).