N-heptan-2-yl-1-methylpyrrole-2-carboxamide

C13H22N2O — CID 102603550

IUPACN-heptan-2-yl-1-methylpyrrole-2-carboxamide
SMILESCCCCCC(C)NC(=O)c1cccn1C
InChIInChI=1S/C13H22N2O/c1-4-5-6-8-11(2)14-13(16)12-9-7-10-15(12)3/h7,9-11H,4-6,8H2,1-3H3,(H,14,16)
InChIKeyRGLVIOHRWBQTHC-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.72
Rot. Bonds6

About N-heptan-2-yl-1-methylpyrrole-2-carboxamide

N-heptan-2-yl-1-methylpyrrole-2-carboxamide (PubChem CID 102603550) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is N-heptan-2-yl-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-heptan-2-yl-1-methylpyrrole-2-carboxamide
PubChem CID102603550
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC NameN-heptan-2-yl-1-methylpyrrole-2-carboxamide
SMILESCCCCCC(C)NC(=O)c1cccn1C
InChIInChI=1S/C13H22N2O/c1-4-5-6-8-11(2)14-13(16)12-9-7-10-15(12)3/h7,9-11H,4-6,8H2,1-3H3,(H,14,16)
InChIKeyRGLVIOHRWBQTHC-UHFFFAOYSA-N
XLogP2.72
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-anilinopropan-2-yl]-1-methylpyrrole-2-carboxamide
CID 97250489
(2S)-2-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 28741274
2-[(1-methylpyrrole-2-carbonyl)amino]butanoic acid
CID 43469589
N-heptan-2-yl-2,6-dihydroxybenzamide
CID 103748986
ethane;1-methyl-N-propylpyrrole-2-carboxamide
CID 143101069
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-methylpyrrole-2-carboxamide
CID 103940864
1-methyl-5-(octan-2-ylcarbamoyl)pyrrole-3-sulfonyl chloride
CID 65366930
N-(1-amino-4-methylpentan-2-yl)-1-methylpyrrole-2-carboxamide;hydrochloride
CID 119588537
N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide
CID 66135920
4-bromo-N-heptan-2-ylbenzamide
CID 3735409
N-(4-hydroxy-1-methoxybutan-2-yl)-1-methylpyrrole-2-carboxamide
CID 103799438
4-bromo-N-heptan-2-yl-1-propan-2-ylpyrrole-2-carboxamide
CID 55222608

Frequently Asked Questions

What is the IUPAC name of N-heptan-2-yl-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-heptan-2-yl-1-methylpyrrole-2-carboxamide (CID 102603550) is N-heptan-2-yl-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-heptan-2-yl-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-heptan-2-yl-1-methylpyrrole-2-carboxamide is CCCCCC(C)NC(=O)c1cccn1C.
What is the InChIKey of N-heptan-2-yl-1-methylpyrrole-2-carboxamide?
The InChIKey is RGLVIOHRWBQTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-4-5-6-8-11(2)14-13(16)12-9-7-10-15(12)3/h7,9-11H,4-6,8H2,1-3H3,(H,14,16).
What are the key properties of N-heptan-2-yl-1-methylpyrrole-2-carboxamide?
N-heptan-2-yl-1-methylpyrrole-2-carboxamide has a molecular weight of 222.33 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 102603550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).