[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate

C24H22N2O4 — CID 16576157

IUPAC[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate
SMILESCc1cccc(NC(=O)NC(=O)COC(=O)c2ccc3c4c(cccc24)CC3)c1C
InChIInChI=1S/C24H22N2O4/c1-14-5-3-8-20(15(14)2)25-24(29)26-21(27)13-30-23(28)19-12-11-17-10-9-16-6-4-7-18(19)22(16)17/h3-8,11-12H,9-10,13H2,1-2H3,(H2,25,26,27,29)
InChIKeySEPAXJVXPRYGSS-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.06
Rot. Bonds4

About [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate

[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate (PubChem CID 16576157) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate.

Molecular Properties

Compound Name[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate
PubChem CID16576157
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate
SMILESCc1cccc(NC(=O)NC(=O)COC(=O)c2ccc3c4c(cccc24)CC3)c1C
InChIInChI=1S/C24H22N2O4/c1-14-5-3-8-20(15(14)2)25-24(29)26-21(27)13-30-23(28)19-12-11-17-10-9-16-6-4-7-18(19)22(16)17/h3-8,11-12H,9-10,13H2,1-2H3,(H2,25,26,27,29)
InChIKeySEPAXJVXPRYGSS-UHFFFAOYSA-N
XLogP4.06
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 27213210
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 27213810
[2-(2-nitroanilino)-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate
CID 46661519
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 40721484
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methoxybenzoate
CID 40762758
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 9477812
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55999619
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate
CID 33106267
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 31805685
N-(1,2-dihydroacenaphthylen-5-yl)-2-(2,3-dimethylphenoxy)acetamide
CID 806562
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 9380501
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 9473469

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate?
The IUPAC name of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate (CID 16576157) is [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate.
What is the SMILES notation for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate?
The canonical SMILES for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate is Cc1cccc(NC(=O)NC(=O)COC(=O)c2ccc3c4c(cccc24)CC3)c1C.
What is the InChIKey of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate?
The InChIKey is SEPAXJVXPRYGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-14-5-3-8-20(15(14)2)25-24(29)26-21(27)13-30-23(28)19-12-11-17-10-9-16-6-4-7-18(19)22(16)17/h3-8,11-12H,9-10,13H2,1-2H3,(H2,25,26,27,29).
What are the key properties of [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate?
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate is sourced from PubChem (CID 16576157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).