N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3,3-dimethylbutanamide

C22H32N2O — CID 42763070

IUPACN-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3,3-dimethylbutanamide
SMILESCCCCN(Cc1cccn1Cc1ccccc1)C(=O)CC(C)(C)C
InChIInChI=1S/C22H32N2O/c1-5-6-14-24(21(25)16-22(2,3)4)18-20-13-10-15-23(20)17-19-11-8-7-9-12-19/h7-13,15H,5-6,14,16-18H2,1-4H3
InChIKeyFQQHTMUKEKWORD-UHFFFAOYSA-N
MW340.51 g/mol
LogP5.10
Rot. Bonds8

About N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3,3-dimethylbutanamide

N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3,3-dimethylbutanamide (PubChem CID 42763070) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3,3-dimethylbutanamide
PubChem CID42763070
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC NameN-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3,3-dimethylbutanamide
SMILESCCCCN(Cc1cccn1Cc1ccccc1)C(=O)CC(C)(C)C
InChIInChI=1S/C22H32N2O/c1-5-6-14-24(21(25)16-22(2,3)4)18-20-13-10-15-23(20)17-19-11-8-7-9-12-19/h7-13,15H,5-6,14,16-18H2,1-4H3
InChIKeyFQQHTMUKEKWORD-UHFFFAOYSA-N
XLogP5.10
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-2,2-dimethylpropanamide
CID 3651106
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-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3,3-dimethyl-N-propylbutanamide
CID 4238453
N-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide
CID 4542851
N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-pentylacetamide
CID 4574832
N-butan-2-yl-N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 3999443
N-[(1-benzylpyrrol-2-yl)methyl]-N-propylbutanamide
CID 42764431
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-(3-methylbutyl)butanamide
CID 5037197
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide
CID 3990230
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-3,3-dimethylbutanamide?
The IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3,3-dimethylbutanamide (CID 42763070) is N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3,3-dimethylbutanamide?
The canonical SMILES for N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3,3-dimethylbutanamide is CCCCN(Cc1cccn1Cc1ccccc1)C(=O)CC(C)(C)C.
What is the InChIKey of N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3,3-dimethylbutanamide?
The InChIKey is FQQHTMUKEKWORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O/c1-5-6-14-24(21(25)16-22(2,3)4)18-20-13-10-15-23(20)17-19-11-8-7-9-12-19/h7-13,15H,5-6,14,16-18H2,1-4H3.
What are the key properties of N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3,3-dimethylbutanamide?
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3,3-dimethylbutanamide has a molecular weight of 340.51 g/mol, XLogP of 5.10, 8 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-3,3-dimethylbutanamide is sourced from PubChem (CID 42763070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).