1-methyl-N-[(4-methyloxan-4-yl)methyl]pyrrole-2-carboxamide

C13H20N2O2 — CID 110875699

IUPAC1-methyl-N-[(4-methyloxan-4-yl)methyl]pyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NCC1(C)CCOCC1
InChIInChI=1S/C13H20N2O2/c1-13(5-8-17-9-6-13)10-14-12(16)11-4-3-7-15(11)2/h3-4,7H,5-6,8-10H2,1-2H3,(H,14,16)
InChIKeyNOHQBICVTOPZMK-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.57
Rot. Bonds3

About 1-methyl-N-[(4-methyloxan-4-yl)methyl]pyrrole-2-carboxamide

1-methyl-N-[(4-methyloxan-4-yl)methyl]pyrrole-2-carboxamide (PubChem CID 110875699) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-methyl-N-[(4-methyloxan-4-yl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(4-methyloxan-4-yl)methyl]pyrrole-2-carboxamide
PubChem CID110875699
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-methyl-N-[(4-methyloxan-4-yl)methyl]pyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NCC1(C)CCOCC1
InChIInChI=1S/C13H20N2O2/c1-13(5-8-17-9-6-13)10-14-12(16)11-4-3-7-15(11)2/h3-4,7H,5-6,8-10H2,1-2H3,(H,14,16)
InChIKeyNOHQBICVTOPZMK-UHFFFAOYSA-N
XLogP1.57
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(4-methyloxan-4-yl)methyl]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-N-[(4-methyloxan-4-yl)methyl]pyrrole-2-carboxamide (CID 110875699) is 1-methyl-N-[(4-methyloxan-4-yl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[(4-methyloxan-4-yl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[(4-methyloxan-4-yl)methyl]pyrrole-2-carboxamide is Cn1cccc1C(=O)NCC1(C)CCOCC1.
What is the InChIKey of 1-methyl-N-[(4-methyloxan-4-yl)methyl]pyrrole-2-carboxamide?
The InChIKey is NOHQBICVTOPZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(5-8-17-9-6-13)10-14-12(16)11-4-3-7-15(11)2/h3-4,7H,5-6,8-10H2,1-2H3,(H,14,16).
What are the key properties of 1-methyl-N-[(4-methyloxan-4-yl)methyl]pyrrole-2-carboxamide?
1-methyl-N-[(4-methyloxan-4-yl)methyl]pyrrole-2-carboxamide has a molecular weight of 236.31 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(4-methyloxan-4-yl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 110875699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).