2-[4-[(2-chloro-5-nitrophenyl)methylamino]phenyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

C24H24ClN3O4 — CID 46045471

IUPAC2-[4-[(2-chloro-5-nitrophenyl)methylamino]phenyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)Cc2ccc(NCc3cc([N+](=O)[O-])ccc3Cl)cc2)cc1
InChIInChI=1S/C24H24ClN3O4/c1-32-22-9-4-17(5-10-22)12-13-26-24(29)14-18-2-6-20(7-3-18)27-16-19-15-21(28(30)31)8-11-23(19)25/h2-11,15,27H,12-14,16H2,1H3,(H,26,29)
InChIKeyVXCOJMKWQNXCPW-UHFFFAOYSA-N
MW453.93 g/mol
LogP4.77
Rot. Bonds10

About 2-[4-[(2-chloro-5-nitrophenyl)methylamino]phenyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

2-[4-[(2-chloro-5-nitrophenyl)methylamino]phenyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 46045471) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is 2-[4-[(2-chloro-5-nitrophenyl)methylamino]phenyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[(2-chloro-5-nitrophenyl)methylamino]phenyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
PubChem CID46045471
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Name2-[4-[(2-chloro-5-nitrophenyl)methylamino]phenyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)Cc2ccc(NCc3cc([N+](=O)[O-])ccc3Cl)cc2)cc1
InChIInChI=1S/C24H24ClN3O4/c1-32-22-9-4-17(5-10-22)12-13-26-24(29)14-18-2-6-20(7-3-18)27-16-19-15-21(28(30)31)8-11-23(19)25/h2-11,15,27H,12-14,16H2,1H3,(H,26,29)
InChIKeyVXCOJMKWQNXCPW-UHFFFAOYSA-N
XLogP4.77
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063
2-(4-acetamidophenyl)-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 14180969
N-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline
CID 62868027
N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline
CID 71710682
2-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide
CID 4633764
N-[(2-methoxy-5-nitrophenyl)methyl]-4-propylaniline
CID 112798558
3-(4-methoxyphenyl)-N-[2-(4-nitrophenyl)ethyl]butanamide
CID 110311190
N-[2-(4-methoxyphenyl)ethyl]-5-nitro-1H-indole-2-carboxamide
CID 127051943
4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
CID 43462279
3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212554
2-methoxy-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 47367990
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4925407

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-5-nitrophenyl)methylamino]phenyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-[(2-chloro-5-nitrophenyl)methylamino]phenyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 46045471) is 2-[4-[(2-chloro-5-nitrophenyl)methylamino]phenyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-[(2-chloro-5-nitrophenyl)methylamino]phenyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-[(2-chloro-5-nitrophenyl)methylamino]phenyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)Cc2ccc(NCc3cc([N+](=O)[O-])ccc3Cl)cc2)cc1.
What is the InChIKey of 2-[4-[(2-chloro-5-nitrophenyl)methylamino]phenyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is VXCOJMKWQNXCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-32-22-9-4-17(5-10-22)12-13-26-24(29)14-18-2-6-20(7-3-18)27-16-19-15-21(28(30)31)8-11-23(19)25/h2-11,15,27H,12-14,16H2,1H3,(H,26,29).
What are the key properties of 2-[4-[(2-chloro-5-nitrophenyl)methylamino]phenyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
2-[4-[(2-chloro-5-nitrophenyl)methylamino]phenyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 453.93 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-5-nitrophenyl)methylamino]phenyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 46045471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).