[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-acetamidohexanoate

C19H27N3O5 — CID 55734747

IUPAC[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-acetamidohexanoate
SMILESCC(=O)NCCCCCC(=O)OCC(=O)NC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C19H27N3O5/c1-13-8-9-16(11-14(13)2)21-19(26)22-17(24)12-27-18(25)7-5-4-6-10-20-15(3)23/h8-9,11H,4-7,10,12H2,1-3H3,(H,20,23)(H2,21,22,24,26)
InChIKeyFQWSARYRLCYHIC-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.19
Rot. Bonds9

About [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-acetamidohexanoate

[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-acetamidohexanoate (PubChem CID 55734747) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-acetamidohexanoate.

Molecular Properties

Compound Name[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-acetamidohexanoate
PubChem CID55734747
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-acetamidohexanoate
SMILESCC(=O)NCCCCCC(=O)OCC(=O)NC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C19H27N3O5/c1-13-8-9-16(11-14(13)2)21-19(26)22-17(24)12-27-18(25)7-5-4-6-10-20-15(3)23/h8-9,11H,4-7,10,12H2,1-3H3,(H,20,23)(H2,21,22,24,26)
InChIKeyFQWSARYRLCYHIC-UHFFFAOYSA-N
XLogP2.19
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 16571065
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-benzamidoacetate
CID 40755424
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 27213272
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-acetamidohexanoate
CID 55999875
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
ethyl 5-[[2-(6-acetamidohexanoyloxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 55999064
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46641505
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 27269010
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 18287693
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 24522509
methyl 6-[(3-fluoro-4-methylphenyl)carbamoylamino]hexanoate
CID 86914045

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-acetamidohexanoate?
The IUPAC name of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-acetamidohexanoate (CID 55734747) is [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-acetamidohexanoate.
What is the SMILES notation for [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-acetamidohexanoate?
The canonical SMILES for [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-acetamidohexanoate is CC(=O)NCCCCCC(=O)OCC(=O)NC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-acetamidohexanoate?
The InChIKey is FQWSARYRLCYHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-13-8-9-16(11-14(13)2)21-19(26)22-17(24)12-27-18(25)7-5-4-6-10-20-15(3)23/h8-9,11H,4-7,10,12H2,1-3H3,(H,20,23)(H2,21,22,24,26).
What are the key properties of [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-acetamidohexanoate?
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-acetamidohexanoate has a molecular weight of 377.44 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-acetamidohexanoate is sourced from PubChem (CID 55734747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).