N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide

C22H31ClN2O2 — CID 3990230

IUPACN-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide
SMILESCOCCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)CC(C)(C)C
InChIInChI=1S/C22H31ClN2O2/c1-22(2,3)15-21(26)25(13-8-14-27-4)17-19-10-7-12-24(19)16-18-9-5-6-11-20(18)23/h5-7,9-12H,8,13-17H2,1-4H3
InChIKeyAHJCRPQZSVSYSX-UHFFFAOYSA-N
MW390.96 g/mol
LogP4.99
Rot. Bonds9

About N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide

N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide (PubChem CID 3990230) has the molecular formula C22H31ClN2O2 and a molecular weight of 390.96 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide
PubChem CID3990230
Molecular FormulaC22H31ClN2O2
Molecular Weight390.96 g/mol
Exact Mass390.21
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide
SMILESCOCCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)CC(C)(C)C
InChIInChI=1S/C22H31ClN2O2/c1-22(2,3)15-21(26)25(13-8-14-27-4)17-19-10-7-12-24(19)16-18-9-5-6-11-20(18)23/h5-7,9-12H,8,13-17H2,1-4H3
InChIKeyAHJCRPQZSVSYSX-UHFFFAOYSA-N
XLogP4.99
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 4679079
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxy-N-(3-methoxypropyl)benzamide
CID 3275693
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbutanamide
CID 4023093
4-butoxy-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 4617611
2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 4612906
2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-2-phenylacetamide
CID 3263865
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-4-fluoro-N-(3-methoxypropyl)benzamide
CID 4599345
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3,3-dimethylbutanamide
CID 42763070
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(3-methoxypropyl)urea
CID 4041810
3-chloro-N-(3-methoxypropyl)-2,2-dimethyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 5127016
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-cyanophenyl)-1-(3-methoxypropyl)urea
CID 3901462
N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 42763820

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide (CID 3990230) is N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide is COCCCN(Cc1cccn1Cc1ccccc1Cl)C(=O)CC(C)(C)C.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide?
The InChIKey is AHJCRPQZSVSYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O2/c1-22(2,3)15-21(26)25(13-8-14-27-4)17-19-10-7-12-24(19)16-18-9-5-6-11-20(18)23/h5-7,9-12H,8,13-17H2,1-4H3.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide?
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide has a molecular weight of 390.96 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 3990230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).