4-(3,4-dichlorophenyl)-2-nitro-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide

C26H25Cl2N3O3 — CID 67551380

IUPAC4-(3,4-dichlorophenyl)-2-nitro-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide
SMILESO=C(NCCc1ccc(CN2CCCC2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H25Cl2N3O3/c27-23-10-8-20(15-24(23)28)21-7-9-22(25(16-21)31(33)34)26(32)29-12-11-18-3-5-19(6-4-18)17-30-13-1-2-14-30/h3-10,15-16H,1-2,11-14,17H2,(H,29,32)
InChIKeyJIJVOWSIGGDESK-UHFFFAOYSA-N
MW498.41 g/mol
LogP6.14
Rot. Bonds8

About 4-(3,4-dichlorophenyl)-2-nitro-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide

4-(3,4-dichlorophenyl)-2-nitro-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide (PubChem CID 67551380) has the molecular formula C26H25Cl2N3O3 and a molecular weight of 498.41 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-nitro-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-nitro-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide
PubChem CID67551380
Molecular FormulaC26H25Cl2N3O3
Molecular Weight498.41 g/mol
Exact Mass497.13
IUPAC Name4-(3,4-dichlorophenyl)-2-nitro-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide
SMILESO=C(NCCc1ccc(CN2CCCC2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H25Cl2N3O3/c27-23-10-8-20(15-24(23)28)21-7-9-22(25(16-21)31(33)34)26(32)29-12-11-18-3-5-19(6-4-18)17-30-13-1-2-14-30/h3-10,15-16H,1-2,11-14,17H2,(H,29,32)
InChIKeyJIJVOWSIGGDESK-UHFFFAOYSA-N
XLogP6.14
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 56.14
H-Bond Donors ≤ 51
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 4-(3,4-dichlorophenyl)-2-nitro-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-nitro-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide (CID 67551380) is 4-(3,4-dichlorophenyl)-2-nitro-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-nitro-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-nitro-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide is O=C(NCCc1ccc(CN2CCCC2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-nitro-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide?
The InChIKey is JIJVOWSIGGDESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O3/c27-23-10-8-20(15-24(23)28)21-7-9-22(25(16-21)31(33)34)26(32)29-12-11-18-3-5-19(6-4-18)17-30-13-1-2-14-30/h3-10,15-16H,1-2,11-14,17H2,(H,29,32).
What are the key properties of 4-(3,4-dichlorophenyl)-2-nitro-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide?
4-(3,4-dichlorophenyl)-2-nitro-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide has a molecular weight of 498.41 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-nitro-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 67551380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).