N-(2-chloroethyl)-N'-(4-cyanophenyl)-2,3-dihydroxy-N-(4-methylphenyl)butanediamide

C20H20ClN3O4 — CID 76717361

IUPACN-(2-chloroethyl)-N'-(4-cyanophenyl)-2,3-dihydroxy-N-(4-methylphenyl)butanediamide
SMILESCc1ccc(N(CCCl)C(=O)C(O)C(O)C(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H20ClN3O4/c1-13-2-8-16(9-3-13)24(11-10-21)20(28)18(26)17(25)19(27)23-15-6-4-14(12-22)5-7-15/h2-9,17-18,25-26H,10-11H2,1H3,(H,23,27)
InChIKeyGTOSHGYTCYWLJS-UHFFFAOYSA-N
MW401.85 g/mol
LogP1.80
Rot. Bonds7

About N-(2-chloroethyl)-N'-(4-cyanophenyl)-2,3-dihydroxy-N-(4-methylphenyl)butanediamide

N-(2-chloroethyl)-N'-(4-cyanophenyl)-2,3-dihydroxy-N-(4-methylphenyl)butanediamide (PubChem CID 76717361) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is N-(2-chloroethyl)-N'-(4-cyanophenyl)-2,3-dihydroxy-N-(4-methylphenyl)butanediamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N'-(4-cyanophenyl)-2,3-dihydroxy-N-(4-methylphenyl)butanediamide
PubChem CID76717361
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC NameN-(2-chloroethyl)-N'-(4-cyanophenyl)-2,3-dihydroxy-N-(4-methylphenyl)butanediamide
SMILESCc1ccc(N(CCCl)C(=O)C(O)C(O)C(=O)Nc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H20ClN3O4/c1-13-2-8-16(9-3-13)24(11-10-21)20(28)18(26)17(25)19(27)23-15-6-4-14(12-22)5-7-15/h2-9,17-18,25-26H,10-11H2,1H3,(H,23,27)
InChIKeyGTOSHGYTCYWLJS-UHFFFAOYSA-N
XLogP1.80
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-3-acetyloxy-4-[N-(2-chloroethyl)-2,4-dimethylanilino]-1-(4-cyanoanilino)-1,4-dioxobutan-2-yl] acetate
CID 118495849
N-(4-cyanophenyl)-2-(4-methylphenoxy)butanamide
CID 4949925
N-(4-cyanophenyl)-3-(4-methyl-N-methylsulfonylanilino)propanamide
CID 113141999
N'-(4-cyanophenyl)-N-(4-methylphenyl)propanediamide;ethane;molecular hydrogen
CID 142563467
N-(2-chloroethyl)-N-(4-methylphenyl)carbamate
CID 57353360
N-(4-cyanophenyl)-2-sulfanylpropanamide
CID 107021186
2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-methylphenyl)propanamide
CID 55526090
N-(4-cyanophenyl)-2-[ethyl(methyl)amino]propanamide
CID 43263401
3-(N-acetyl-4-propan-2-ylanilino)-N-(4-cyanophenyl)propanamide
CID 113125961
N-(4-cyanophenyl)-2-[propan-2-yl(propyl)amino]propanamide
CID 43269553
3-(4-chlorophenyl)-1-(cyanomethyl)-1-(4-methylphenyl)urea
CID 2386070
(2S)-2-(4-cyanophenoxy)-N-(4-methylphenyl)-2-phenylacetamide
CID 9012640

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N'-(4-cyanophenyl)-2,3-dihydroxy-N-(4-methylphenyl)butanediamide?
The IUPAC name of N-(2-chloroethyl)-N'-(4-cyanophenyl)-2,3-dihydroxy-N-(4-methylphenyl)butanediamide (CID 76717361) is N-(2-chloroethyl)-N'-(4-cyanophenyl)-2,3-dihydroxy-N-(4-methylphenyl)butanediamide.
What is the SMILES notation for N-(2-chloroethyl)-N'-(4-cyanophenyl)-2,3-dihydroxy-N-(4-methylphenyl)butanediamide?
The canonical SMILES for N-(2-chloroethyl)-N'-(4-cyanophenyl)-2,3-dihydroxy-N-(4-methylphenyl)butanediamide is Cc1ccc(N(CCCl)C(=O)C(O)C(O)C(=O)Nc2ccc(C#N)cc2)cc1.
What is the InChIKey of N-(2-chloroethyl)-N'-(4-cyanophenyl)-2,3-dihydroxy-N-(4-methylphenyl)butanediamide?
The InChIKey is GTOSHGYTCYWLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-13-2-8-16(9-3-13)24(11-10-21)20(28)18(26)17(25)19(27)23-15-6-4-14(12-22)5-7-15/h2-9,17-18,25-26H,10-11H2,1H3,(H,23,27).
What are the key properties of N-(2-chloroethyl)-N'-(4-cyanophenyl)-2,3-dihydroxy-N-(4-methylphenyl)butanediamide?
N-(2-chloroethyl)-N'-(4-cyanophenyl)-2,3-dihydroxy-N-(4-methylphenyl)butanediamide has a molecular weight of 401.85 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N'-(4-cyanophenyl)-2,3-dihydroxy-N-(4-methylphenyl)butanediamide is sourced from PubChem (CID 76717361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).