4-(3-chloro-2-methylanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid

C19H25ClN2O3 — CID 3372986

IUPAC4-(3-chloro-2-methylanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid
SMILESCc1c(Cl)cccc1NC(=O)CC(NCCC1=CCCCC1)C(=O)O
InChIInChI=1S/C19H25ClN2O3/c1-13-15(20)8-5-9-16(13)22-18(23)12-17(19(24)25)21-11-10-14-6-3-2-4-7-14/h5-6,8-9,17,21H,2-4,7,10-12H2,1H3,(H,22,23)(H,24,25)
InChIKeyYUIBTTUNIFTVTD-UHFFFAOYSA-N
MW364.87 g/mol
LogP3.91
Rot. Bonds8

About 4-(3-chloro-2-methylanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid

4-(3-chloro-2-methylanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 3372986) has the molecular formula C19H25ClN2O3 and a molecular weight of 364.87 g/mol. Its IUPAC name is 4-(3-chloro-2-methylanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-chloro-2-methylanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid
PubChem CID3372986
Molecular FormulaC19H25ClN2O3
Molecular Weight364.87 g/mol
Exact Mass364.16
IUPAC Name4-(3-chloro-2-methylanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid
SMILESCc1c(Cl)cccc1NC(=O)CC(NCCC1=CCCCC1)C(=O)O
InChIInChI=1S/C19H25ClN2O3/c1-13-15(20)8-5-9-16(13)22-18(23)12-17(19(24)25)21-11-10-14-6-3-2-4-7-14/h5-6,8-9,17,21H,2-4,7,10-12H2,1H3,(H,22,23)(H,24,25)
InChIKeyYUIBTTUNIFTVTD-UHFFFAOYSA-N
XLogP3.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[2-(cyclohexen-1-yl)ethylamino]acetamide
CID 54815757
2-[2-(cyclohexen-1-yl)ethylamino]-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858434
2-[2-(cyclohexen-1-yl)ethylamino]-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 3355490
(2S)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid
CID 7591387
4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 3236231
(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
(2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7591713
(2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 40567011
(2R)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591707
4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid
CID 4047914
2-(2-acetamidoethylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
CID 4752855

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-(3-chloro-2-methylanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid (CID 3372986) is 4-(3-chloro-2-methylanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-chloro-2-methylanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-(3-chloro-2-methylanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid is Cc1c(Cl)cccc1NC(=O)CC(NCCC1=CCCCC1)C(=O)O.
What is the InChIKey of 4-(3-chloro-2-methylanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid?
The InChIKey is YUIBTTUNIFTVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O3/c1-13-15(20)8-5-9-16(13)22-18(23)12-17(19(24)25)21-11-10-14-6-3-2-4-7-14/h5-6,8-9,17,21H,2-4,7,10-12H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-(3-chloro-2-methylanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid?
4-(3-chloro-2-methylanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 364.87 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 3372986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).