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

C16H26N4O2 — CID 103527123

IUPACtert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-ethylcarbamate
SMILESCCN(CCNCc1cc(C#N)n(C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N4O2/c1-6-20(15(21)22-16(2,3)4)8-7-18-11-13-9-14(10-17)19(5)12-13/h9,12,18H,6-8,11H2,1-5H3
InChIKeyKOMFTNBCLVRDTR-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.24
Rot. Bonds6

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

tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-ethylcarbamate (PubChem CID 103527123) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-ethylcarbamate
PubChem CID103527123
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Nametert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-ethylcarbamate
SMILESCCN(CCNCc1cc(C#N)n(C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N4O2/c1-6-20(15(21)22-16(2,3)4)8-7-18-11-13-9-14(10-17)19(5)12-13/h9,12,18H,6-8,11H2,1-5H3
InChIKeyKOMFTNBCLVRDTR-UHFFFAOYSA-N
XLogP2.24
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.24
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-propylcarbamate
CID 103527562
tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate
CID 103724173
tert-butyl N-[2-[(5-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate
CID 103729204
tert-butyl N-ethyl-N-[2-[(2,4,5-trimethylphenyl)methylamino]ethyl]carbamate
CID 107245427
4-[[(2-ethylphenyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203340
tert-butyl N-ethyl-N-[2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]ethyl]carbamate
CID 107245523
tert-butyl N-ethyl-N-[2-(1H-indol-5-ylmethylamino)ethyl]carbamate
CID 107245270
tert-butyl N-ethyl-N-[3-[(4-ethylphenyl)methylamino]propyl]carbamate
CID 107242592
tert-butyl N-ethyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate
CID 107245444
tert-butyl N-[2-(5-chloro-2-cyanoanilino)ethyl]-N-ethylcarbamate
CID 146493437
methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate
CID 103202916
tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate
CID 107246246

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-ethylcarbamate (CID 103527123) is tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-ethylcarbamate is CCN(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-ethylcarbamate?
The InChIKey is KOMFTNBCLVRDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-6-20(15(21)22-16(2,3)4)8-7-18-11-13-9-14(10-17)19(5)12-13/h9,12,18H,6-8,11H2,1-5H3.
What are the key properties of tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-ethylcarbamate?
tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-ethylcarbamate has a molecular weight of 306.41 g/mol, XLogP of 2.24, 6 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-ethylcarbamate is sourced from PubChem (CID 103527123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).