tert-butyl N-[2-[4-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenoxy]ethyl]carbamate

C25H28N4O3 — CID 51041466

IUPACtert-butyl N-[2-[4-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(CNc2cc3c(cn2)[nH]c2ccccc23)cc1
InChIInChI=1S/C25H28N4O3/c1-25(2,3)32-24(30)26-12-13-31-18-10-8-17(9-11-18)15-27-23-14-20-19-6-4-5-7-21(19)29-22(20)16-28-23/h4-11,14,16,29H,12-13,15H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyGRDIKLDRFLFJEF-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.23
Rot. Bonds7

About tert-butyl N-[2-[4-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenoxy]ethyl]carbamate

tert-butyl N-[2-[4-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenoxy]ethyl]carbamate (PubChem CID 51041466) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenoxy]ethyl]carbamate
PubChem CID51041466
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Nametert-butyl N-[2-[4-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(CNc2cc3c(cn2)[nH]c2ccccc23)cc1
InChIInChI=1S/C25H28N4O3/c1-25(2,3)32-24(30)26-12-13-31-18-10-8-17(9-11-18)15-27-23-14-20-19-6-4-5-7-21(19)29-22(20)16-28-23/h4-11,14,16,29H,12-13,15H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyGRDIKLDRFLFJEF-UHFFFAOYSA-N
XLogP5.23
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-9H-pyrido[3,4-b]indol-3-amine
CID 56683452
benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
CID 156874082
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054
tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917
N-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
CID 154632632
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[2-[4-[(2-methyl-1H-imidazol-5-yl)methylamino]phenoxy]ethyl]carbamate
CID 113415120
tert-butyl N-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]carbamate
CID 54547080
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349
tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108920539

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenoxy]ethyl]carbamate (CID 51041466) is tert-butyl N-[2-[4-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc(CNc2cc3c(cn2)[nH]c2ccccc23)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenoxy]ethyl]carbamate?
The InChIKey is GRDIKLDRFLFJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-25(2,3)32-24(30)26-12-13-31-18-10-8-17(9-11-18)15-27-23-14-20-19-6-4-5-7-21(19)29-22(20)16-28-23/h4-11,14,16,29H,12-13,15H2,1-3H3,(H,26,30)(H,27,28).
What are the key properties of tert-butyl N-[2-[4-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenoxy]ethyl]carbamate has a molecular weight of 432.52 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(9H-pyrido[3,4-b]indol-3-ylamino)methyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 51041466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).