3,4-dichloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide

C25H28Cl2N2O — CID 3672650

IUPAC3,4-dichloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
SMILESCCCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H28Cl2N2O/c1-3-4-5-13-29(25(30)21-11-12-23(26)24(27)16-21)18-22-10-7-14-28(22)17-20-9-6-8-19(2)15-20/h6-12,14-16H,3-5,13,17-18H2,1-2H3
InChIKeyQFLJWYDBLCVNIB-UHFFFAOYSA-N
MW443.42 g/mol
LogP6.98
Rot. Bonds9

About 3,4-dichloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide

3,4-dichloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide (PubChem CID 3672650) has the molecular formula C25H28Cl2N2O and a molecular weight of 443.42 g/mol. Its IUPAC name is 3,4-dichloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
PubChem CID3672650
Molecular FormulaC25H28Cl2N2O
Molecular Weight443.42 g/mol
Exact Mass442.16
IUPAC Name3,4-dichloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
SMILESCCCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H28Cl2N2O/c1-3-4-5-13-29(25(30)21-11-12-23(26)24(27)16-21)18-22-10-7-14-28(22)17-20-9-6-8-19(2)15-20/h6-12,14-16H,3-5,13,17-18H2,1-2H3
InChIKeyQFLJWYDBLCVNIB-UHFFFAOYSA-N
XLogP6.98
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3,4-dichloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3968837
4-fluoro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 3618198
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide
CID 4212490
N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide
CID 5030621
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide
CID 4684225
3,4-dichloro-N-cyclohexyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42762652
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]-2-methyl-N-pentylbenzamide
CID 3358975
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-pentylbenzamide
CID 5222699
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 3610990
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide
CID 42770169
1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3268466

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide?
The IUPAC name of 3,4-dichloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide (CID 3672650) is 3,4-dichloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide.
What is the SMILES notation for 3,4-dichloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide?
The canonical SMILES for 3,4-dichloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide is CCCCCN(Cc1cccn1Cc1cccc(C)c1)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide?
The InChIKey is QFLJWYDBLCVNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O/c1-3-4-5-13-29(25(30)21-11-12-23(26)24(27)16-21)18-22-10-7-14-28(22)17-20-9-6-8-19(2)15-20/h6-12,14-16H,3-5,13,17-18H2,1-2H3.
What are the key properties of 3,4-dichloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide?
3,4-dichloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide has a molecular weight of 443.42 g/mol, XLogP of 6.98, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide is sourced from PubChem (CID 3672650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).