N-benzyl-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide

C16H22N2O — CID 3023132

IUPACN-benzyl-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
SMILESCC1(C)C=C(C(=O)NCc2ccccc2)C(C)(C)N1
InChIInChI=1S/C16H22N2O/c1-15(2)10-13(16(3,4)18-15)14(19)17-11-12-8-6-5-7-9-12/h5-10,18H,11H2,1-4H3,(H,17,19)
InChIKeyPDCYKGVXNHQEGG-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.39
Rot. Bonds3

About N-benzyl-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide

N-benzyl-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide (PubChem CID 3023132) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is N-benzyl-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
PubChem CID3023132
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC NameN-benzyl-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
SMILESCC1(C)C=C(C(=O)NCc2ccccc2)C(C)(C)N1
InChIInChI=1S/C16H22N2O/c1-15(2)10-13(16(3,4)18-15)14(19)17-11-12-8-6-5-7-9-12/h5-10,18H,11H2,1-4H3,(H,17,19)
InChIKeyPDCYKGVXNHQEGG-UHFFFAOYSA-N
XLogP2.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-benzyl-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide (CID 3023132) is N-benzyl-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-benzyl-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-benzyl-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide is CC1(C)C=C(C(=O)NCc2ccccc2)C(C)(C)N1.
What is the InChIKey of N-benzyl-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide?
The InChIKey is PDCYKGVXNHQEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-15(2)10-13(16(3,4)18-15)14(19)17-11-12-8-6-5-7-9-12/h5-10,18H,11H2,1-4H3,(H,17,19).
What are the key properties of N-benzyl-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide?
N-benzyl-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide has a molecular weight of 258.36 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 3023132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).