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

C21H30N2O — CID 42763071

IUPACN-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-methylbutanamide
SMILESCCCCN(Cc1cccn1Cc1ccccc1)C(=O)CC(C)C
InChIInChI=1S/C21H30N2O/c1-4-5-13-23(21(24)15-18(2)3)17-20-12-9-14-22(20)16-19-10-7-6-8-11-19/h6-12,14,18H,4-5,13,15-17H2,1-3H3
InChIKeyRTEZGKUQPRTKIG-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.71
Rot. Bonds9

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

N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-methylbutanamide (PubChem CID 42763071) 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-3-methylbutanamide.

Molecular Properties

Compound NameN-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-methylbutanamide
PubChem CID42763071
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC NameN-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-methylbutanamide
SMILESCCCCN(Cc1cccn1Cc1ccccc1)C(=O)CC(C)C
InChIInChI=1S/C21H30N2O/c1-4-5-13-23(21(24)15-18(2)3)17-20-12-9-14-22(20)16-19-10-7-6-8-11-19/h6-12,14,18H,4-5,13,15-17H2,1-3H3
InChIKeyRTEZGKUQPRTKIG-UHFFFAOYSA-N
XLogP4.71
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
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-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide
CID 3560933
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-phenylpropanamide
CID 3680724
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3,3-dimethylbutanamide
CID 42763070
N-[(1-benzylpyrrol-2-yl)methyl]-2-chloro-N-pentylacetamide
CID 3288101
N-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide
CID 4542851
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-2,2-dimethylpropanamide
CID 3651106
N-[(1-benzylpyrrol-2-yl)methyl]-2-methoxy-N-pentylacetamide
CID 4574832
N-[(1-benzylpyrrol-2-yl)methyl]-N-propylbutanamide
CID 42764431
N-ethyl-3-methyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]butanamide
CID 42767680
N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-(2-methylpropylamino)acetamide
CID 42768566
N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide
CID 5219910
(E)-N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide
CID 42776782

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-methylbutanamide?
The IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-methylbutanamide (CID 42763071) is N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-methylbutanamide.
What is the SMILES notation for N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-methylbutanamide?
The canonical SMILES for N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-methylbutanamide is CCCCN(Cc1cccn1Cc1ccccc1)C(=O)CC(C)C.
What is the InChIKey of N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-methylbutanamide?
The InChIKey is RTEZGKUQPRTKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-4-5-13-23(21(24)15-18(2)3)17-20-12-9-14-22(20)16-19-10-7-6-8-11-19/h6-12,14,18H,4-5,13,15-17H2,1-3H3.
What are the key properties of N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-methylbutanamide?
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-methylbutanamide has a molecular weight of 326.48 g/mol, XLogP of 4.71, 9 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-methylbutanamide is sourced from PubChem (CID 42763071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).