tert-butyl N-[2-[(5-dodecyl-1,3-benzoxazol-2-yl)amino]ethyl]carbamate

C26H43N3O3 — CID 162755843

IUPACtert-butyl N-[2-[(5-dodecyl-1,3-benzoxazol-2-yl)amino]ethyl]carbamate
SMILESCCCCCCCCCCCCc1ccc2oc(NCCNC(=O)OC(C)(C)C)nc2c1
InChIInChI=1S/C26H43N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-21-16-17-23-22(20-21)29-24(31-23)27-18-19-28-25(30)32-26(2,3)4/h16-17,20H,5-15,18-19H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyQGHMHDHNLRMCIP-UHFFFAOYSA-N
MW445.65 g/mol
LogP7.23
Rot. Bonds15

About tert-butyl N-[2-[(5-dodecyl-1,3-benzoxazol-2-yl)amino]ethyl]carbamate

tert-butyl N-[2-[(5-dodecyl-1,3-benzoxazol-2-yl)amino]ethyl]carbamate (PubChem CID 162755843) has the molecular formula C26H43N3O3 and a molecular weight of 445.65 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-dodecyl-1,3-benzoxazol-2-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-dodecyl-1,3-benzoxazol-2-yl)amino]ethyl]carbamate
PubChem CID162755843
Molecular FormulaC26H43N3O3
Molecular Weight445.65 g/mol
Exact Mass445.33
IUPAC Nametert-butyl N-[2-[(5-dodecyl-1,3-benzoxazol-2-yl)amino]ethyl]carbamate
SMILESCCCCCCCCCCCCc1ccc2oc(NCCNC(=O)OC(C)(C)C)nc2c1
InChIInChI=1S/C26H43N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-21-16-17-23-22(20-21)29-24(31-23)27-18-19-28-25(30)32-26(2,3)4/h16-17,20H,5-15,18-19H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyQGHMHDHNLRMCIP-UHFFFAOYSA-N
XLogP7.23
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 57.23
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-[2-[(5-bromo-1,3-benzoxazol-2-yl)amino]ethyl]carbamate
CID 162755847
(5-butyl-1,3-benzoxazol-2-yl)hydrazine
CID 82230351
5-decyl-2-propyl-1,3-benzoxazole
CID 170290487
tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate
CID 162755789
tert-butyl N-[1-(4-octylphenyl)-5-oxopentan-3-yl]carbamate
CID 87838060
5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole
CID 19021147
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
tert-butyl N-[3-(4-hexylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832962
tert-butyl N-[2-[2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-2-oxoethyl]carbamate
CID 170522309
tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate
CID 58664817
tert-butyl N-[4-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutyl]carbamate
CID 170422176
tert-butyl N-nonylcarbamate;ethane
CID 168941348

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-dodecyl-1,3-benzoxazol-2-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-dodecyl-1,3-benzoxazol-2-yl)amino]ethyl]carbamate (CID 162755843) is tert-butyl N-[2-[(5-dodecyl-1,3-benzoxazol-2-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-dodecyl-1,3-benzoxazol-2-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-dodecyl-1,3-benzoxazol-2-yl)amino]ethyl]carbamate is CCCCCCCCCCCCc1ccc2oc(NCCNC(=O)OC(C)(C)C)nc2c1.
What is the InChIKey of tert-butyl N-[2-[(5-dodecyl-1,3-benzoxazol-2-yl)amino]ethyl]carbamate?
The InChIKey is QGHMHDHNLRMCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-21-16-17-23-22(20-21)29-24(31-23)27-18-19-28-25(30)32-26(2,3)4/h16-17,20H,5-15,18-19H2,1-4H3,(H,27,29)(H,28,30).
What are the key properties of tert-butyl N-[2-[(5-dodecyl-1,3-benzoxazol-2-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[(5-dodecyl-1,3-benzoxazol-2-yl)amino]ethyl]carbamate has a molecular weight of 445.65 g/mol, XLogP of 7.23, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-dodecyl-1,3-benzoxazol-2-yl)amino]ethyl]carbamate is sourced from PubChem (CID 162755843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).