tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-propylcarbamate

C17H28N4O2 — CID 103527562

IUPACtert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-propylcarbamate
SMILESCCCN(CCNCc1cc(C#N)n(C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N4O2/c1-6-8-21(16(22)23-17(2,3)4)9-7-19-12-14-10-15(11-18)20(5)13-14/h10,13,19H,6-9,12H2,1-5H3
InChIKeyLQXHNGHYIGDSPX-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.63
Rot. Bonds7

About tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-propylcarbamate

tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-propylcarbamate (PubChem CID 103527562) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-propylcarbamate
PubChem CID103527562
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nametert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-propylcarbamate
SMILESCCCN(CCNCc1cc(C#N)n(C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N4O2/c1-6-8-21(16(22)23-17(2,3)4)9-7-19-12-14-10-15(11-18)20(5)13-14/h10,13,19H,6-9,12H2,1-5H3
InChIKeyLQXHNGHYIGDSPX-UHFFFAOYSA-N
XLogP2.63
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-ethylcarbamate
CID 103527123
tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate
CID 107246246
tert-butyl N-propyl-N-[2-(pyridin-4-ylmethylamino)ethyl]carbamate
CID 103846743
tert-butyl N-[2-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate
CID 107246041
tert-butyl N-[2-(2,2-dimethylpropylamino)ethyl]-N-propylcarbamate
CID 103846720
4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203340
tert-butyl N-[2-[(1-ethylimidazol-2-yl)methylamino]ethyl]-N-propylcarbamate
CID 103846730
methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate
CID 103202916
tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate
CID 103724173
tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]ethyl]-N-propylcarbamate
CID 107246256
tert-butyl N-[3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]cyclobutyl]carbamate
CID 107239010
tert-butyl N-[2-[(5-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate
CID 103729204

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-propylcarbamate (CID 103527562) is tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-propylcarbamate is CCCN(CCNCc1cc(C#N)n(C)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-propylcarbamate?
The InChIKey is LQXHNGHYIGDSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-6-8-21(16(22)23-17(2,3)4)9-7-19-12-14-10-15(11-18)20(5)13-14/h10,13,19H,6-9,12H2,1-5H3.
What are the key properties of tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-propylcarbamate has a molecular weight of 320.44 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 103527562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).