tert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate

C18H33N3O2 — CID 107253581

IUPACtert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate
SMILESCCCC(CNC(=O)OC(C)(C)C)NCc1cc(C)n(C)c1C
InChIInChI=1S/C18H33N3O2/c1-8-9-16(12-20-17(22)23-18(4,5)6)19-11-15-10-13(2)21(7)14(15)3/h10,16,19H,8-9,11-12H2,1-7H3,(H,20,22)
InChIKeyKNGYSKZOMWCOBZ-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.42
Rot. Bonds7

About tert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate

tert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate (PubChem CID 107253581) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is tert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate
PubChem CID107253581
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Nametert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate
SMILESCCCC(CNC(=O)OC(C)(C)C)NCc1cc(C)n(C)c1C
InChIInChI=1S/C18H33N3O2/c1-8-9-16(12-20-17(22)23-18(4,5)6)19-11-15-10-13(2)21(7)14(15)3/h10,16,19H,8-9,11-12H2,1-7H3,(H,20,22)
InChIKeyKNGYSKZOMWCOBZ-UHFFFAOYSA-N
XLogP3.42
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-cyclopropyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]ethyl]carbamate
CID 107251824
tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate
CID 107253653
tert-butyl N-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]pentyl]carbamate
CID 107253463
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate
CID 107253853
tert-butyl N-[2-[(3-propylimidazol-4-yl)methylamino]pentyl]carbamate
CID 107253763
tert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate
CID 107253486
tert-butyl N-[2-[(3-fluorophenyl)methylamino]pentyl]carbamate
CID 107253789
2-methyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-ylamino]methyl]-1H-pyrrole-3-carboxylic acid
CID 114273623
tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate
CID 107253827
tert-butyl N-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentyl]carbamate
CID 107253580
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate
CID 107253882
tert-butyl N-[2-(2-ethylbutylamino)pentyl]carbamate
CID 107253795

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate (CID 107253581) is tert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate is CCCC(CNC(=O)OC(C)(C)C)NCc1cc(C)n(C)c1C.
What is the InChIKey of tert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate?
The InChIKey is KNGYSKZOMWCOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-8-9-16(12-20-17(22)23-18(4,5)6)19-11-15-10-13(2)21(7)14(15)3/h10,16,19H,8-9,11-12H2,1-7H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate?
tert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate has a molecular weight of 323.48 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate is sourced from PubChem (CID 107253581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).