tert-butyl N-[6-[4-[1-(2-oxoazepan-3-yl)triazol-4-yl]phenyl]hexyl]carbamate

C25H37N5O3 — CID 175638647

IUPACtert-butyl N-[6-[4-[1-(2-oxoazepan-3-yl)triazol-4-yl]phenyl]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCc1ccc(-c2cn(C3CCCCNC3=O)nn2)cc1
InChIInChI=1S/C25H37N5O3/c1-25(2,3)33-24(32)27-17-8-5-4-6-10-19-12-14-20(15-13-19)21-18-30(29-28-21)22-11-7-9-16-26-23(22)31/h12-15,18,22H,4-11,16-17H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyCICJOEHKYIKJQR-UHFFFAOYSA-N
MW455.60 g/mol
LogP4.41
Rot. Bonds9

About tert-butyl N-[6-[4-[1-(2-oxoazepan-3-yl)triazol-4-yl]phenyl]hexyl]carbamate

tert-butyl N-[6-[4-[1-(2-oxoazepan-3-yl)triazol-4-yl]phenyl]hexyl]carbamate (PubChem CID 175638647) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is tert-butyl N-[6-[4-[1-(2-oxoazepan-3-yl)triazol-4-yl]phenyl]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[4-[1-(2-oxoazepan-3-yl)triazol-4-yl]phenyl]hexyl]carbamate
PubChem CID175638647
Molecular FormulaC25H37N5O3
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC Nametert-butyl N-[6-[4-[1-(2-oxoazepan-3-yl)triazol-4-yl]phenyl]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCc1ccc(-c2cn(C3CCCCNC3=O)nn2)cc1
InChIInChI=1S/C25H37N5O3/c1-25(2,3)33-24(32)27-17-8-5-4-6-10-19-12-14-20(15-13-19)21-18-30(29-28-21)22-11-7-9-16-26-23(22)31/h12-15,18,22H,4-11,16-17H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyCICJOEHKYIKJQR-UHFFFAOYSA-N
XLogP4.41
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
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tert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate
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tert-butyl N-[6-[4-[(2,7-dioxoazepan-3-yl)-methylsulfamoyl]phenyl]hexyl]carbamate
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tert-butyl N-[2-(4-pyridin-2-ylphenyl)ethyl]carbamate
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tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
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CID 169110004
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-oxopiperazin-1-yl]-2-oxoethyl]carbamate
CID 173251100
tert-butyl N-[3-[4-[2-[3-(hydroxymethyl)-4-piperidin-1-ylanilino]pyrimidin-4-yl]phenyl]propyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-[1-(2-oxoazepan-3-yl)triazol-4-yl]phenyl]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[4-[1-(2-oxoazepan-3-yl)triazol-4-yl]phenyl]hexyl]carbamate (CID 175638647) is tert-butyl N-[6-[4-[1-(2-oxoazepan-3-yl)triazol-4-yl]phenyl]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[4-[1-(2-oxoazepan-3-yl)triazol-4-yl]phenyl]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[4-[1-(2-oxoazepan-3-yl)triazol-4-yl]phenyl]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCc1ccc(-c2cn(C3CCCCNC3=O)nn2)cc1.
What is the InChIKey of tert-butyl N-[6-[4-[1-(2-oxoazepan-3-yl)triazol-4-yl]phenyl]hexyl]carbamate?
The InChIKey is CICJOEHKYIKJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-25(2,3)33-24(32)27-17-8-5-4-6-10-19-12-14-20(15-13-19)21-18-30(29-28-21)22-11-7-9-16-26-23(22)31/h12-15,18,22H,4-11,16-17H2,1-3H3,(H,26,31)(H,27,32).
What are the key properties of tert-butyl N-[6-[4-[1-(2-oxoazepan-3-yl)triazol-4-yl]phenyl]hexyl]carbamate?
tert-butyl N-[6-[4-[1-(2-oxoazepan-3-yl)triazol-4-yl]phenyl]hexyl]carbamate has a molecular weight of 455.60 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-[1-(2-oxoazepan-3-yl)triazol-4-yl]phenyl]hexyl]carbamate is sourced from PubChem (CID 175638647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).