N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide

C27H25ClN2O — CID 5222779

IUPACN-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1Cl
InChIInChI=1S/C27H25ClN2O/c1-21-10-5-7-15-25(21)27(31)30(18-22-11-3-2-4-12-22)20-24-14-9-17-29(24)19-23-13-6-8-16-26(23)28/h2-17H,18-20H2,1H3
InChIKeyYZOUOBFEDFFZDI-UHFFFAOYSA-N
MW428.96 g/mol
LogP6.34
Rot. Bonds7

About N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide

N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide (PubChem CID 5222779) has the molecular formula C27H25ClN2O and a molecular weight of 428.96 g/mol. Its IUPAC name is N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide
PubChem CID5222779
Molecular FormulaC27H25ClN2O
Molecular Weight428.96 g/mol
Exact Mass428.17
IUPAC NameN-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1Cl
InChIInChI=1S/C27H25ClN2O/c1-21-10-5-7-15-25(21)27(31)30(18-22-11-3-2-4-12-22)20-24-14-9-17-29(24)19-23-13-6-8-16-26(23)28/h2-17H,18-20H2,1H3
InChIKeyYZOUOBFEDFFZDI-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-methoxybenzamide
CID 5039504
N-benzyl-2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 4237212
N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]naphthalene-1-carboxamide
CID 42763540
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-(2-methylpropyl)benzamide
CID 42764260
N-benzyl-2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 4297414
N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5041537
2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 4612906
2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 4288246
N-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3570217
2-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763860
N-benzyl-2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide
CID 3646674
1-benzyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenylurea
CID 3980588

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide?
The IUPAC name of N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide (CID 5222779) is N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide?
The canonical SMILES for N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide is Cc1ccccc1C(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1Cl.
What is the InChIKey of N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide?
The InChIKey is YZOUOBFEDFFZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O/c1-21-10-5-7-15-25(21)27(31)30(18-22-11-3-2-4-12-22)20-24-14-9-17-29(24)19-23-13-6-8-16-26(23)28/h2-17H,18-20H2,1H3.
What are the key properties of N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide?
N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide 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-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 5222779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).