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

C27H25ClN2O2 — CID 5039504

IUPACN-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1Cl
InChIInChI=1S/C27H25ClN2O2/c1-32-26-16-8-6-14-24(26)27(31)30(18-21-10-3-2-4-11-21)20-23-13-9-17-29(23)19-22-12-5-7-15-25(22)28/h2-17H,18-20H2,1H3
InChIKeyXXZMPNXAUPQKSQ-UHFFFAOYSA-N
MW444.96 g/mol
LogP6.04
Rot. Bonds8

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

N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide (PubChem CID 5039504) has the molecular formula C27H25ClN2O2 and a molecular weight of 444.96 g/mol. Its IUPAC name is N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
PubChem CID5039504
Molecular FormulaC27H25ClN2O2
Molecular Weight444.96 g/mol
Exact Mass444.16
IUPAC NameN-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1Cl
InChIInChI=1S/C27H25ClN2O2/c1-32-26-16-8-6-14-24(26)27(31)30(18-21-10-3-2-4-11-21)20-23-13-9-17-29(23)19-22-12-5-7-15-25(22)28/h2-17H,18-20H2,1H3
InChIKeyXXZMPNXAUPQKSQ-UHFFFAOYSA-N
XLogP6.04
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methylbenzamide
CID 5222779
N-benzyl-2-bromo-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 4237212
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxy-N-(3-methoxypropyl)benzamide
CID 3275693
N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]naphthalene-1-carboxamide
CID 42763540
N-benzyl-2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 4297414
N-benzyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
CID 3915746
2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 4612906
N-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3546858
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide
CID 4575195
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-(2-methylpropyl)benzamide
CID 42764260
2-methoxy-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763898
N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5041537

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide?
The IUPAC name of N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide (CID 5039504) is N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)N(Cc1ccccc1)Cc1cccn1Cc1ccccc1Cl.
What is the InChIKey of N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide?
The InChIKey is XXZMPNXAUPQKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O2/c1-32-26-16-8-6-14-24(26)27(31)30(18-21-10-3-2-4-11-21)20-23-13-9-17-29(23)19-22-12-5-7-15-25(22)28/h2-17H,18-20H2,1H3.
What are the key properties of N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide?
N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide has a molecular weight of 444.96 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 5039504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).