N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-2,2-dimethylpropanamide

C21H30N2O — CID 3651106

IUPACN-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-2,2-dimethylpropanamide
SMILESCCCCN(Cc1cccn1Cc1ccccc1)C(=O)C(C)(C)C
InChIInChI=1S/C21H30N2O/c1-5-6-14-23(20(24)21(2,3)4)17-19-13-10-15-22(19)16-18-11-8-7-9-12-18/h7-13,15H,5-6,14,16-17H2,1-4H3
InChIKeySWHGTNGQUXRRPG-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.71
Rot. Bonds7

About N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-2,2-dimethylpropanamide

N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-2,2-dimethylpropanamide (PubChem CID 3651106) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-2,2-dimethylpropanamide
PubChem CID3651106
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC NameN-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-2,2-dimethylpropanamide
SMILESCCCCN(Cc1cccn1Cc1ccccc1)C(=O)C(C)(C)C
InChIInChI=1S/C21H30N2O/c1-5-6-14-23(20(24)21(2,3)4)17-19-13-10-15-22(19)16-18-11-8-7-9-12-18/h7-13,15H,5-6,14,16-17H2,1-4H3
InChIKeySWHGTNGQUXRRPG-UHFFFAOYSA-N
XLogP4.71
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3,3-dimethylbutanamide
CID 42763070
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-phenylpropanamide
CID 3680724
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-methylbutanamide
CID 42763071
N-[(1-benzylpyrrol-2-yl)methyl]-2-chloro-N-pentylacetamide
CID 3288101
N-butyl-2,2-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]propanamide
CID 3647212
N-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide
CID 4542851
N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-pentylacetamide
CID 4574832
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-(trifluoromethyl)benzamide
CID 3342497
3-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-dimethyl-N-pentylpropanamide
CID 3518133
N-[(1-benzylpyrrol-2-yl)methyl]-N-propylbutanamide
CID 42764431
N-butyl-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 4691785
N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide
CID 5219910

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-2,2-dimethylpropanamide?
The IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-2,2-dimethylpropanamide (CID 3651106) is N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-2,2-dimethylpropanamide?
The canonical SMILES for N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-2,2-dimethylpropanamide is CCCCN(Cc1cccn1Cc1ccccc1)C(=O)C(C)(C)C.
What is the InChIKey of N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-2,2-dimethylpropanamide?
The InChIKey is SWHGTNGQUXRRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-5-6-14-23(20(24)21(2,3)4)17-19-13-10-15-22(19)16-18-11-8-7-9-12-18/h7-13,15H,5-6,14,16-17H2,1-4H3.
What are the key properties of N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-2,2-dimethylpropanamide?
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-2,2-dimethylpropanamide has a molecular weight of 326.48 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-2,2-dimethylpropanamide is sourced from PubChem (CID 3651106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).