N-[(3,4-dichlorophenyl)methyl]-N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]acetamide

C20H16Cl2N2O3 — CID 4219141

IUPACN-[(3,4-dichlorophenyl)methyl]-N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]acetamide
SMILESCNC1=C(N(Cc2ccc(Cl)c(Cl)c2)C(C)=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H16Cl2N2O3/c1-11(25)24(10-12-7-8-15(21)16(22)9-12)18-17(23-2)19(26)13-5-3-4-6-14(13)20(18)27/h3-9,23H,10H2,1-2H3
InChIKeyPPMITYXUFZYPTA-UHFFFAOYSA-N
MW403.27 g/mol
LogP3.85
Rot. Bonds4

About N-[(3,4-dichlorophenyl)methyl]-N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]acetamide

N-[(3,4-dichlorophenyl)methyl]-N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]acetamide (PubChem CID 4219141) has the molecular formula C20H16Cl2N2O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]acetamide
PubChem CID4219141
Molecular FormulaC20H16Cl2N2O3
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]acetamide
SMILESCNC1=C(N(Cc2ccc(Cl)c(Cl)c2)C(C)=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H16Cl2N2O3/c1-11(25)24(10-12-7-8-15(21)16(22)9-12)18-17(23-2)19(26)13-5-3-4-6-14(13)20(18)27/h3-9,23H,10H2,1-2H3
InChIKeyPPMITYXUFZYPTA-UHFFFAOYSA-N
XLogP3.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
CID 2807080
2-((4-Chlorobenzyl)amino)naphthalene-1,4-dione
CID 2755719
2-(3-Chloro-benzylamino)-[1,4]naphthoquinone
CID 2755718
2-((3,4-Dichlorobenzyl)amino)naphthalene-1,4-dione
CID 2755720
4-[(3,4-Dichloro-phenyl)-piperidin-4-ylidene-methyl]-N,N-diethyl-benzamide
CID 11796211
1-(6,7-Dichloro-3,3-dimethyl-4-oxonaphthalen-1-yl)pyridin-2-one
CID 14957727
N-[4-[4-(2-Acetylamino-ethyl)-piperidin-1-yl]-2-(3,4-dichloro-phenyl)-butyl]-N-methyl-benzamide
CID 22405753
N-[2-(3,4-Dichloro-phenyl)-4-(4-propionyl-piperidin-1-yl)-butyl]-N-methyl-benzamide
CID 22405762
N-[1''-(3,4-Dichloro-benzyl)-[1,4'']bipiperidinyl-3-ylmethyl]-2-methyl-benzamide
CID 44399368
N-[3-(benzylmethylamino)propyl]-3,4-dichlorobenzamide
CID 118607364
3,4-dichloro-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]benzamide
CID 137541784
3,4-dichloro-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzamide
CID 137541786

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]acetamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]acetamide (CID 4219141) is N-[(3,4-dichlorophenyl)methyl]-N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]acetamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]acetamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]acetamide is CNC1=C(N(Cc2ccc(Cl)c(Cl)c2)C(C)=O)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]acetamide?
The InChIKey is PPMITYXUFZYPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3/c1-11(25)24(10-12-7-8-15(21)16(22)9-12)18-17(23-2)19(26)13-5-3-4-6-14(13)20(18)27/h3-9,23H,10H2,1-2H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]acetamide?
N-[(3,4-dichlorophenyl)methyl]-N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]acetamide has a molecular weight of 403.27 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]acetamide is sourced from PubChem (CID 4219141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).