4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid

C17H24ClN3O4 — CID 3236231

IUPAC4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
SMILESCc1c(Cl)cccc1NC(=O)CC(NCCN1CCOCC1)C(=O)O
InChIInChI=1S/C17H24ClN3O4/c1-12-13(18)3-2-4-14(12)20-16(22)11-15(17(23)24)19-5-6-21-7-9-25-10-8-21/h2-4,15,19H,5-11H2,1H3,(H,20,22)(H,23,24)
InChIKeyCKRKOPFJXCNUHS-UHFFFAOYSA-N
MW369.85 g/mol
LogP1.35
Rot. Bonds8

About 4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid

4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid (PubChem CID 3236231) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is 4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
PubChem CID3236231
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Name4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
SMILESCc1c(Cl)cccc1NC(=O)CC(NCCN1CCOCC1)C(=O)O
InChIInChI=1S/C17H24ClN3O4/c1-12-13(18)3-2-4-14(12)20-16(22)11-15(17(23)24)19-5-6-21-7-9-25-10-8-21/h2-4,15,19H,5-11H2,1H3,(H,20,22)(H,23,24)
InChIKeyCKRKOPFJXCNUHS-UHFFFAOYSA-N
XLogP1.35
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-4-(3-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 1277380
4-(2,5-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860933
(2R)-4-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid
CID 7166310
(2S)-4-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid
CID 7166308
4-(3-chloro-2-methylanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid
CID 3372986
(2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7591713
4-(3-chloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 2954468
4-(3,4-dichloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 4860932
(2R)-2-(2-morpholin-4-ylethylamino)-4-(3-nitroanilino)-4-oxobutanoic acid
CID 7166204
(2R)-4-(4-methylphenyl)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 683168
(2S)-4-(4-chlorophenyl)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 683158
2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 18580971

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid (CID 3236231) is 4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid is Cc1c(Cl)cccc1NC(=O)CC(NCCN1CCOCC1)C(=O)O.
What is the InChIKey of 4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid?
The InChIKey is CKRKOPFJXCNUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-12-13(18)3-2-4-14(12)20-16(22)11-15(17(23)24)19-5-6-21-7-9-25-10-8-21/h2-4,15,19H,5-11H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid?
4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid has a molecular weight of 369.85 g/mol, XLogP of 1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 3236231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).