tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]ethyl]-N-propan-2-ylcarbamate

C16H29N3O2 — CID 107245767

IUPACtert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCNCc1ccn(C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O2/c1-13(2)19(15(20)21-16(3,4)5)10-8-17-11-14-7-9-18(6)12-14/h7,9,12-13,17H,8,10-11H2,1-6H3
InChIKeyWDTJCTFGIZQPHB-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.76
Rot. Bonds6

About tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]ethyl]-N-propan-2-ylcarbamate

tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]ethyl]-N-propan-2-ylcarbamate (PubChem CID 107245767) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]ethyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
PubChem CID107245767
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Nametert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CCNCc1ccn(C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O2/c1-13(2)19(15(20)21-16(3,4)5)10-8-17-11-14-7-9-18(6)12-14/h7,9,12-13,17H,8,10-11H2,1-6H3
InChIKeyWDTJCTFGIZQPHB-UHFFFAOYSA-N
XLogP2.76
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245917
tert-butyl N-[4-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
CID 103872031
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245970
tert-butyl N-[2-[(5-bromofuran-2-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245855
tert-butyl N-[2-(furan-2-ylmethylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245973
tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107246007
tert-butyl N-[3-methyl-1-[(1-methylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
CID 103872055
tert-butyl N-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245687
tert-butyl N-[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107738040
tert-butyl N-[2-[(5-bromo-2-pyridinyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245980
tert-butyl N-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245720
tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245718

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]ethyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]ethyl]-N-propan-2-ylcarbamate (CID 107245767) is tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]ethyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]ethyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]ethyl]-N-propan-2-ylcarbamate is CC(C)N(CCNCc1ccn(C)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]ethyl]-N-propan-2-ylcarbamate?
The InChIKey is WDTJCTFGIZQPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-13(2)19(15(20)21-16(3,4)5)10-8-17-11-14-7-9-18(6)12-14/h7,9,12-13,17H,8,10-11H2,1-6H3.
What are the key properties of tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]ethyl]-N-propan-2-ylcarbamate?
tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]ethyl]-N-propan-2-ylcarbamate has a molecular weight of 295.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]ethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 107245767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).