tert-butyl N-[2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]carbamate

C25H29N3O4 — CID 70195542

IUPACtert-butyl N-[2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(N)ccc3c1C2=O
InChIInChI=1S/C25H29N3O4/c1-24(2,3)32-23(30)27-10-11-31-15-7-9-16-18(13-15)25(4,5)22-20(21(16)29)17-8-6-14(26)12-19(17)28-22/h6-9,12-13,28H,10-11,26H2,1-5H3,(H,27,30)
InChIKeyBWFXJWIPIMJJSA-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.52
Rot. Bonds4

About tert-butyl N-[2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]carbamate

tert-butyl N-[2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]carbamate (PubChem CID 70195542) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]carbamate
PubChem CID70195542
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Nametert-butyl N-[2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(N)ccc3c1C2=O
InChIInChI=1S/C25H29N3O4/c1-24(2,3)32-23(30)27-10-11-31-15-7-9-16-18(13-15)25(4,5)22-20(21(16)29)17-8-6-14(26)12-19(17)28-22/h6-9,12-13,28H,10-11,26H2,1-5H3,(H,27,30)
InChIKeyBWFXJWIPIMJJSA-UHFFFAOYSA-N
XLogP4.52
TPSA106.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.52
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]carbamate (CID 70195542) is tert-butyl N-[2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc2c(c1)C(C)(C)c1[nH]c3cc(N)ccc3c1C2=O.
What is the InChIKey of tert-butyl N-[2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]carbamate?
The InChIKey is BWFXJWIPIMJJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-24(2,3)32-23(30)27-10-11-31-15-7-9-16-18(13-15)25(4,5)22-20(21(16)29)17-8-6-14(26)12-19(17)28-22/h6-9,12-13,28H,10-11,26H2,1-5H3,(H,27,30).
What are the key properties of tert-butyl N-[2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]carbamate?
tert-butyl N-[2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]carbamate has a molecular weight of 435.52 g/mol, XLogP of 4.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-amino-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]carbamate is sourced from PubChem (CID 70195542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).