3-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-dimethyl-N-pentylpropanamide

C22H30Cl2N2O — CID 3518133

IUPAC3-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-dimethyl-N-pentylpropanamide
SMILESCCCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)C(C)(C)CCl
InChIInChI=1S/C22H30Cl2N2O/c1-4-5-6-12-26(21(27)22(2,3)17-23)16-20-11-8-13-25(20)15-18-9-7-10-19(24)14-18/h7-11,13-14H,4-6,12,15-17H2,1-3H3
InChIKeySTTCQMWUURKRGF-UHFFFAOYSA-N
MW409.40 g/mol
LogP5.97
Rot. Bonds10

About 3-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-dimethyl-N-pentylpropanamide

3-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-dimethyl-N-pentylpropanamide (PubChem CID 3518133) has the molecular formula C22H30Cl2N2O and a molecular weight of 409.40 g/mol. Its IUPAC name is 3-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-dimethyl-N-pentylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-dimethyl-N-pentylpropanamide
PubChem CID3518133
Molecular FormulaC22H30Cl2N2O
Molecular Weight409.40 g/mol
Exact Mass408.17
IUPAC Name3-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-dimethyl-N-pentylpropanamide
SMILESCCCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)C(C)(C)CCl
InChIInChI=1S/C22H30Cl2N2O/c1-4-5-6-12-26(21(27)22(2,3)17-23)16-20-11-8-13-25(20)15-18-9-7-10-19(24)14-18/h7-11,13-14H,4-6,12,15-17H2,1-3H3
InChIKeySTTCQMWUURKRGF-UHFFFAOYSA-N
XLogP5.97
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.40
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide
CID 5027042
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-pentylbenzamide
CID 3358975
3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 3931866
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylcyclobutanecarboxamide
CID 5161057
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide
CID 4212490
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-(trifluoromethyl)benzamide
CID 4683403
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-2-phenylmethoxyacetamide
CID 3977868
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-2,2-dimethylpropanamide
CID 3651106
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-pentylbenzamide
CID 5222699
N-[(1-benzylpyrrol-2-yl)methyl]-2-chloro-N-pentylacetamide
CID 3288101
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 42763924
3-chloro-N-(2-methoxyethyl)-2,2-dimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 4031633

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-dimethyl-N-pentylpropanamide?
The IUPAC name of 3-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-dimethyl-N-pentylpropanamide (CID 3518133) is 3-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-dimethyl-N-pentylpropanamide.
What is the SMILES notation for 3-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-dimethyl-N-pentylpropanamide?
The canonical SMILES for 3-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-dimethyl-N-pentylpropanamide is CCCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)C(C)(C)CCl.
What is the InChIKey of 3-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-dimethyl-N-pentylpropanamide?
The InChIKey is STTCQMWUURKRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N2O/c1-4-5-6-12-26(21(27)22(2,3)17-23)16-20-11-8-13-25(20)15-18-9-7-10-19(24)14-18/h7-11,13-14H,4-6,12,15-17H2,1-3H3.
What are the key properties of 3-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-dimethyl-N-pentylpropanamide?
3-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-dimethyl-N-pentylpropanamide has a molecular weight of 409.40 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-dimethyl-N-pentylpropanamide is sourced from PubChem (CID 3518133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).