N-cyclopropyl-4-[[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]methyl]benzamide

C20H20Cl3N3O2 — CID 34622925

IUPACN-cyclopropyl-4-[[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]methyl]benzamide
SMILESCN(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)Cc1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C20H20Cl3N3O2/c1-26(11-19(27)25-18-9-16(22)15(21)8-17(18)23)10-12-2-4-13(5-3-12)20(28)24-14-6-7-14/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,24,28)(H,25,27)
InChIKeyXYZKGHREJZBVCE-UHFFFAOYSA-N
MW440.76 g/mol
LogP4.61
Rot. Bonds7

About N-cyclopropyl-4-[[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]methyl]benzamide

N-cyclopropyl-4-[[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]methyl]benzamide (PubChem CID 34622925) has the molecular formula C20H20Cl3N3O2 and a molecular weight of 440.76 g/mol. Its IUPAC name is N-cyclopropyl-4-[[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]methyl]benzamide
PubChem CID34622925
Molecular FormulaC20H20Cl3N3O2
Molecular Weight440.76 g/mol
Exact Mass439.06
IUPAC NameN-cyclopropyl-4-[[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]methyl]benzamide
SMILESCN(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)Cc1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C20H20Cl3N3O2/c1-26(11-19(27)25-18-9-16(22)15(21)8-17(18)23)10-12-2-4-13(5-3-12)20(28)24-14-6-7-14/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,24,28)(H,25,27)
InChIKeyXYZKGHREJZBVCE-UHFFFAOYSA-N
XLogP4.61
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.76
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-2-[[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]amino]benzamide
CID 9124540
3-[[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-N-cyclopropylbenzamide
CID 38171779
2-[2-aminoethyl(methyl)amino]-N-(2,4,5-trichlorophenyl)acetamide
CID 62688637
4-[[[2-[(3-cyclopentyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-methylamino]methyl]-N-cyclopropylbenzamide
CID 34626707
2-[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]acetic acid
CID 43442478
4-[(dimethylamino)methyl]-N-(4-hydroxycyclohexyl)benzamide
CID 43393996
2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(2,4,5-trichlorophenyl)acetamide
CID 8769959
N-cyclopropyl-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetamide
CID 31374778
N-cyclopropyl-2-[[2-(3,4-dichlorophenyl)-2-oxoethyl]-methylamino]acetamide
CID 62037469
4-[[[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9123296
3,5-dichloro-N-[4-[[4-(cyclopropylcarbamoyl)phenyl]methyl-methylcarbamoyl]phenyl]benzamide
CID 37344285
N-cyclopropyl-2-[[4-(2-hydrazinyl-2-oxoethyl)phenyl]methyl-methylamino]acetamide
CID 105351871

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]methyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]methyl]benzamide (CID 34622925) is N-cyclopropyl-4-[[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]methyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]methyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]methyl]benzamide is CN(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)Cc1ccc(C(=O)NC2CC2)cc1.
What is the InChIKey of N-cyclopropyl-4-[[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]methyl]benzamide?
The InChIKey is XYZKGHREJZBVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3N3O2/c1-26(11-19(27)25-18-9-16(22)15(21)8-17(18)23)10-12-2-4-13(5-3-12)20(28)24-14-6-7-14/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,24,28)(H,25,27).
What are the key properties of N-cyclopropyl-4-[[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]methyl]benzamide?
N-cyclopropyl-4-[[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]methyl]benzamide has a molecular weight of 440.76 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[methyl-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]methyl]benzamide is sourced from PubChem (CID 34622925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).