N-benzyl-2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide

C27H25ClN2O — CID 4297414

IUPACN-benzyl-2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
SMILESCc1ccc(Cn2cccc2CN(Cc2ccccc2)C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C27H25ClN2O/c1-21-13-15-23(16-14-21)18-29-17-7-10-24(29)20-30(19-22-8-3-2-4-9-22)27(31)25-11-5-6-12-26(25)28/h2-17H,18-20H2,1H3
InChIKeyORAPTOHKBQHRGK-UHFFFAOYSA-N
MW428.96 g/mol
LogP6.34
Rot. Bonds7

About N-benzyl-2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide

N-benzyl-2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide (PubChem CID 4297414) has the molecular formula C27H25ClN2O and a molecular weight of 428.96 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
PubChem CID4297414
Molecular FormulaC27H25ClN2O
Molecular Weight428.96 g/mol
Exact Mass428.17
IUPAC NameN-benzyl-2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
SMILESCc1ccc(Cn2cccc2CN(Cc2ccccc2)C(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C27H25ClN2O/c1-21-13-15-23(16-14-21)18-29-17-7-10-24(29)20-30(19-22-8-3-2-4-9-22)27(31)25-11-5-6-12-26(25)28/h2-17H,18-20H2,1H3
InChIKeyORAPTOHKBQHRGK-UHFFFAOYSA-N
XLogP6.34
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.96
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide
CID 5222779
N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
CID 5039504
N-benzyl-2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 4237212
N-[(1-benzylpyrrol-2-yl)methyl]-2-chloro-N-propan-2-ylbenzamide
CID 5004292
N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]naphthalene-1-carboxamide
CID 42763540
N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
CID 3915746
2-fluoro-N-(2-methoxyethyl)-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3949109
2-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)benzamide
CID 3267120
N-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3546858
N-benzyl-N-[(4-methylphenyl)methyl]-2-pyrrol-1-ylbenzamide
CID 59800755
N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5041537
1-benzyl-3-(4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4612905

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The IUPAC name of N-benzyl-2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide (CID 4297414) is N-benzyl-2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide.
What is the SMILES notation for N-benzyl-2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The canonical SMILES for N-benzyl-2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide is Cc1ccc(Cn2cccc2CN(Cc2ccccc2)C(=O)c2ccccc2Cl)cc1.
What is the InChIKey of N-benzyl-2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The InChIKey is ORAPTOHKBQHRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O/c1-21-13-15-23(16-14-21)18-29-17-7-10-24(29)20-30(19-22-8-3-2-4-9-22)27(31)25-11-5-6-12-26(25)28/h2-17H,18-20H2,1H3.
What are the key properties of N-benzyl-2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide?
N-benzyl-2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide has a molecular weight of 428.96 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide is sourced from PubChem (CID 4297414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).