N-benzyl-4-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide

C20H20Cl2N2O2 — CID 167777740

IUPACN-benzyl-4-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide
SMILESO=C(CCl)NCCN(Cc1ccccc1)C(=O)C1Cc2ccc(Cl)cc21
InChIInChI=1S/C20H20Cl2N2O2/c21-12-19(25)23-8-9-24(13-14-4-2-1-3-5-14)20(26)18-10-15-6-7-16(22)11-17(15)18/h1-7,11,18H,8-10,12-13H2,(H,23,25)
InChIKeyPQPHXHRDVUVUMO-UHFFFAOYSA-N
MW391.30 g/mol
LogP3.36
Rot. Bonds7

About N-benzyl-4-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide

N-benzyl-4-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide (PubChem CID 167777740) has the molecular formula C20H20Cl2N2O2 and a molecular weight of 391.30 g/mol. Its IUPAC name is N-benzyl-4-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide
PubChem CID167777740
Molecular FormulaC20H20Cl2N2O2
Molecular Weight391.30 g/mol
Exact Mass390.09
IUPAC NameN-benzyl-4-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide
SMILESO=C(CCl)NCCN(Cc1ccccc1)C(=O)C1Cc2ccc(Cl)cc21
InChIInChI=1S/C20H20Cl2N2O2/c21-12-19(25)23-8-9-24(13-14-4-2-1-3-5-14)20(26)18-10-15-6-7-16(22)11-17(15)18/h1-7,11,18H,8-10,12-13H2,(H,23,25)
InChIKeyPQPHXHRDVUVUMO-UHFFFAOYSA-N
XLogP3.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide?
The IUPAC name of N-benzyl-4-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide (CID 167777740) is N-benzyl-4-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide.
What is the SMILES notation for N-benzyl-4-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide?
The canonical SMILES for N-benzyl-4-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide is O=C(CCl)NCCN(Cc1ccccc1)C(=O)C1Cc2ccc(Cl)cc21.
What is the InChIKey of N-benzyl-4-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide?
The InChIKey is PQPHXHRDVUVUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2/c21-12-19(25)23-8-9-24(13-14-4-2-1-3-5-14)20(26)18-10-15-6-7-16(22)11-17(15)18/h1-7,11,18H,8-10,12-13H2,(H,23,25).
What are the key properties of N-benzyl-4-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide?
N-benzyl-4-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide has a molecular weight of 391.30 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide is sourced from PubChem (CID 167777740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).