N-[(2-chlorophenyl)methyl]-4-methyl-3-nitro-N-(2-pyridin-2-ylethyl)benzamide

C22H20ClN3O3 — CID 42696840

IUPACN-[(2-chlorophenyl)methyl]-4-methyl-3-nitro-N-(2-pyridin-2-ylethyl)benzamide
SMILESCc1ccc(C(=O)N(CCc2ccccn2)Cc2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C22H20ClN3O3/c1-16-9-10-17(14-21(16)26(28)29)22(27)25(13-11-19-7-4-5-12-24-19)15-18-6-2-3-8-20(18)23/h2-10,12,14H,11,13,15H2,1H3
InChIKeyQHVMEIWKNCXQTI-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.84
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-4-methyl-3-nitro-N-(2-pyridin-2-ylethyl)benzamide

N-[(2-chlorophenyl)methyl]-4-methyl-3-nitro-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 42696840) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-methyl-3-nitro-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-methyl-3-nitro-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID42696840
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC NameN-[(2-chlorophenyl)methyl]-4-methyl-3-nitro-N-(2-pyridin-2-ylethyl)benzamide
SMILESCc1ccc(C(=O)N(CCc2ccccn2)Cc2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C22H20ClN3O3/c1-16-9-10-17(14-21(16)26(28)29)22(27)25(13-11-19-7-4-5-12-24-19)15-18-6-2-3-8-20(18)23/h2-10,12,14H,11,13,15H2,1H3
InChIKeyQHVMEIWKNCXQTI-UHFFFAOYSA-N
XLogP4.84
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-methyl-3-nitro-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-methyl-3-nitro-N-(2-pyridin-2-ylethyl)benzamide (CID 42696840) is N-[(2-chlorophenyl)methyl]-4-methyl-3-nitro-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-methyl-3-nitro-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-methyl-3-nitro-N-(2-pyridin-2-ylethyl)benzamide is Cc1ccc(C(=O)N(CCc2ccccn2)Cc2ccccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-methyl-3-nitro-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is QHVMEIWKNCXQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-16-9-10-17(14-21(16)26(28)29)22(27)25(13-11-19-7-4-5-12-24-19)15-18-6-2-3-8-20(18)23/h2-10,12,14H,11,13,15H2,1H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-4-methyl-3-nitro-N-(2-pyridin-2-ylethyl)benzamide?
N-[(2-chlorophenyl)methyl]-4-methyl-3-nitro-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 409.87 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-methyl-3-nitro-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 42696840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).