N-(anthracen-9-ylmethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitrobenzamide

C31H24Cl2N2O3 — CID 42697551

IUPACN-(anthracen-9-ylmethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(CCc2ccc(Cl)cc2Cl)Cc2c3ccccc3cc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C31H24Cl2N2O3/c1-20-10-11-24(17-30(20)35(37)38)31(36)34(15-14-21-12-13-25(32)18-29(21)33)19-28-26-8-4-2-6-22(26)16-23-7-3-5-9-27(23)28/h2-13,16-18H,14-15,19H2,1H3
InChIKeyFGFRDNQDSRNOCS-UHFFFAOYSA-N
MW543.45 g/mol
LogP8.40
Rot. Bonds7

About N-(anthracen-9-ylmethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitrobenzamide

N-(anthracen-9-ylmethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitrobenzamide (PubChem CID 42697551) has the molecular formula C31H24Cl2N2O3 and a molecular weight of 543.45 g/mol. Its IUPAC name is N-(anthracen-9-ylmethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(anthracen-9-ylmethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitrobenzamide
PubChem CID42697551
Molecular FormulaC31H24Cl2N2O3
Molecular Weight543.45 g/mol
Exact Mass542.12
IUPAC NameN-(anthracen-9-ylmethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(CCc2ccc(Cl)cc2Cl)Cc2c3ccccc3cc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C31H24Cl2N2O3/c1-20-10-11-24(17-30(20)35(37)38)31(36)34(15-14-21-12-13-25(32)18-29(21)33)19-28-26-8-4-2-6-22(26)16-23-7-3-5-9-27(23)28/h2-13,16-18H,14-15,19H2,1H3
InChIKeyFGFRDNQDSRNOCS-UHFFFAOYSA-N
XLogP8.40
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.45
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-(anthracen-9-ylmethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-chlorophenyl)methyl]-4-methyl-3-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 42696840
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide
CID 42709410
N-[2-(2,4-dichlorophenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 2557905
4-chloro-N-[2-(2,4-dichlorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 42703013
4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide
CID 60520289
N-[(3-chlorophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 27795202
N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 63536591
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-methyl-3-nitrobenzamide
CID 107490874
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide
CID 4679082
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methyl-3-nitro-N-propylbenzamide
CID 24683808
[1-[[2-(4-methyl-3-nitrobenzoyl)oxynaphthalen-1-yl]methyl]naphthalen-2-yl] 4-methyl-3-nitrobenzoate
CID 3092073
N-[(2-chloro-5-nitrophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 51258327

Frequently Asked Questions

What is the IUPAC name of N-(anthracen-9-ylmethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(anthracen-9-ylmethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitrobenzamide (CID 42697551) is N-(anthracen-9-ylmethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(anthracen-9-ylmethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(anthracen-9-ylmethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)N(CCc2ccc(Cl)cc2Cl)Cc2c3ccccc3cc3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of N-(anthracen-9-ylmethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitrobenzamide?
The InChIKey is FGFRDNQDSRNOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl2N2O3/c1-20-10-11-24(17-30(20)35(37)38)31(36)34(15-14-21-12-13-25(32)18-29(21)33)19-28-26-8-4-2-6-22(26)16-23-7-3-5-9-27(23)28/h2-13,16-18H,14-15,19H2,1H3.
What are the key properties of N-(anthracen-9-ylmethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitrobenzamide?
N-(anthracen-9-ylmethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitrobenzamide has a molecular weight of 543.45 g/mol, XLogP of 8.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(anthracen-9-ylmethyl)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 42697551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).