N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxy-N-propylbenzamide

C24H27ClN2O3 — CID 3546086

IUPACN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxy-N-propylbenzamide
SMILESCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C24H27ClN2O3/c1-4-13-27(24(28)23-21(29-2)11-6-12-22(23)30-3)17-20-10-7-14-26(20)16-18-8-5-9-19(25)15-18/h5-12,14-15H,4,13,16-17H2,1-3H3
InChIKeyXXTMQLLHJAOFJW-UHFFFAOYSA-N
MW426.94 g/mol
LogP5.26
Rot. Bonds9

About N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxy-N-propylbenzamide

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxy-N-propylbenzamide (PubChem CID 3546086) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxy-N-propylbenzamide.

Molecular Properties

Compound NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxy-N-propylbenzamide
PubChem CID3546086
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxy-N-propylbenzamide
SMILESCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1c(OC)cccc1OC
InChIInChI=1S/C24H27ClN2O3/c1-4-13-27(24(28)23-21(29-2)11-6-12-22(23)30-3)17-20-10-7-14-26(20)16-18-8-5-9-19(25)15-18/h5-12,14-15H,4,13,16-17H2,1-3H3
InChIKeyXXTMQLLHJAOFJW-UHFFFAOYSA-N
XLogP5.26
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.94
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 42763924
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,5-dimethoxyphenyl)-1-propylurea
CID 3570466
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxybenzamide
CID 3884504
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylcyclopentanecarboxamide
CID 3594954
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-pentylbenzamide
CID 3358975
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea
CID 3458345
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide
CID 4212490
2,4-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 4684929
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-pentylbenzamide
CID 5222699
3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 3931866
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea
CID 3605079
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)butanamide
CID 42763794

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxy-N-propylbenzamide?
The IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxy-N-propylbenzamide (CID 3546086) is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxy-N-propylbenzamide.
What is the SMILES notation for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxy-N-propylbenzamide?
The canonical SMILES for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxy-N-propylbenzamide is CCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1c(OC)cccc1OC.
What is the InChIKey of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxy-N-propylbenzamide?
The InChIKey is XXTMQLLHJAOFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c1-4-13-27(24(28)23-21(29-2)11-6-12-22(23)30-3)17-20-10-7-14-26(20)16-18-8-5-9-19(25)15-18/h5-12,14-15H,4,13,16-17H2,1-3H3.
What are the key properties of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxy-N-propylbenzamide?
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxy-N-propylbenzamide has a molecular weight of 426.94 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,6-dimethoxy-N-propylbenzamide is sourced from PubChem (CID 3546086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).