N-[(4-hydroxyoxan-4-yl)methyl]-N,1-dimethylpyrrole-2-carboxamide

C13H20N2O3 — CID 114951367

IUPACN-[(4-hydroxyoxan-4-yl)methyl]-N,1-dimethylpyrrole-2-carboxamide
SMILESCN(CC1(O)CCOCC1)C(=O)c1cccn1C
InChIInChI=1S/C13H20N2O3/c1-14-7-3-4-11(14)12(16)15(2)10-13(17)5-8-18-9-6-13/h3-4,7,17H,5-6,8-10H2,1-2H3
InChIKeyNKZBPLWNCJNHER-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.64
Rot. Bonds3

About N-[(4-hydroxyoxan-4-yl)methyl]-N,1-dimethylpyrrole-2-carboxamide

N-[(4-hydroxyoxan-4-yl)methyl]-N,1-dimethylpyrrole-2-carboxamide (PubChem CID 114951367) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-[(4-hydroxyoxan-4-yl)methyl]-N,1-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxyoxan-4-yl)methyl]-N,1-dimethylpyrrole-2-carboxamide
PubChem CID114951367
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-[(4-hydroxyoxan-4-yl)methyl]-N,1-dimethylpyrrole-2-carboxamide
SMILESCN(CC1(O)CCOCC1)C(=O)c1cccn1C
InChIInChI=1S/C13H20N2O3/c1-14-7-3-4-11(14)12(16)15(2)10-13(17)5-8-18-9-6-13/h3-4,7,17H,5-6,8-10H2,1-2H3
InChIKeyNKZBPLWNCJNHER-UHFFFAOYSA-N
XLogP0.64
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3S)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide
CID 125003057
3,5-dihydroxy-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 105339952
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-1H-indole-4-carboxamide
CID 114951440
N-[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypyrrolidin-3-yl]methyl]-N,1-dimethylpyrrole-2-carboxamide
CID 124971244
2-chloro-5-hydroxy-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 106502232
4-bromo-1-cyclopropyl-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpyrrole-2-carboxamide
CID 114949567
2,4-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114951274
3-(4-aminophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114950105
4-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,3-dimethylbenzamide
CID 114946885
3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzamide
CID 114946931
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide
CID 114949584
4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpyridine-3-carboxamide
CID 114948839

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-N,1-dimethylpyrrole-2-carboxamide?
The IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-N,1-dimethylpyrrole-2-carboxamide (CID 114951367) is N-[(4-hydroxyoxan-4-yl)methyl]-N,1-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(4-hydroxyoxan-4-yl)methyl]-N,1-dimethylpyrrole-2-carboxamide?
The canonical SMILES for N-[(4-hydroxyoxan-4-yl)methyl]-N,1-dimethylpyrrole-2-carboxamide is CN(CC1(O)CCOCC1)C(=O)c1cccn1C.
What is the InChIKey of N-[(4-hydroxyoxan-4-yl)methyl]-N,1-dimethylpyrrole-2-carboxamide?
The InChIKey is NKZBPLWNCJNHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-14-7-3-4-11(14)12(16)15(2)10-13(17)5-8-18-9-6-13/h3-4,7,17H,5-6,8-10H2,1-2H3.
What are the key properties of N-[(4-hydroxyoxan-4-yl)methyl]-N,1-dimethylpyrrole-2-carboxamide?
N-[(4-hydroxyoxan-4-yl)methyl]-N,1-dimethylpyrrole-2-carboxamide has a molecular weight of 252.31 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyoxan-4-yl)methyl]-N,1-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 114951367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).