methyl N-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamate

C12H13Cl2N3O4 — CID 4928103

IUPACmethyl N-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamate
SMILESCOC(=O)NNC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2N3O4/c1-21-12(20)17-16-11(19)5-4-10(18)15-9-3-2-7(13)6-8(9)14/h2-3,6H,4-5H2,1H3,(H,15,18)(H,16,19)(H,17,20)
InChIKeyQHPDKZWEFKEMDS-UHFFFAOYSA-N
MW334.16 g/mol
LogP2.10
Rot. Bonds4

About methyl N-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamate

methyl N-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamate (PubChem CID 4928103) has the molecular formula C12H13Cl2N3O4 and a molecular weight of 334.16 g/mol. Its IUPAC name is methyl N-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamate
PubChem CID4928103
Molecular FormulaC12H13Cl2N3O4
Molecular Weight334.16 g/mol
Exact Mass333.03
IUPAC Namemethyl N-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamate
SMILESCOC(=O)NNC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2N3O4/c1-21-12(20)17-16-11(19)5-4-10(18)15-9-3-2-7(13)6-8(9)14/h2-3,6H,4-5H2,1H3,(H,15,18)(H,16,19)(H,17,20)
InChIKeyQHPDKZWEFKEMDS-UHFFFAOYSA-N
XLogP2.10
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2,4-dichloroanilino)-4-oxobutanoate
CID 823383
N-(2,4-dichlorophenyl)-4-[2-(2,2-dimethylpropanoyl)hydrazinyl]-4-oxobutanamide
CID 4927502
N-(2,4-dichlorophenyl)-2-methoxyacetamide
CID 885676
N-(2,4-dichlorophenyl)propanamide
CID 923083
N-(2,4-dichlorophenyl)-4-oxo-4-[2-(4-propoxybenzoyl)hydrazinyl]butanamide
CID 4938660
N-(2,4-dichlorophenyl)-4-oxo-4-[2-[2-(4-propan-2-ylphenoxy)propanoyl]hydrazinyl]butanamide
CID 4953857
N-(2,4-dichlorophenyl)-4-[2-[2-(3-methylphenoxy)propanoyl]hydrazinyl]-4-oxobutanamide
CID 4931366
2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide
CID 3540219
5-chloro-N-(2,4-dichlorophenyl)pentanamide
CID 28727917
N,N'-bis(2,4-dichlorophenyl)-2,2-dimethylpentanediamide
CID 6610958
1,3-dichloropropan-2-yl 4-(2,4-dichloroanilino)-4-oxobutanoate
CID 4667244
N-(2,4-dichlorophenyl)-4-oxo-4-[2-(pyridine-3-carbonyl)hydrazinyl]butanamide
CID 4922776

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamate?
The IUPAC name of methyl N-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamate (CID 4928103) is methyl N-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamate.
What is the SMILES notation for methyl N-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamate?
The canonical SMILES for methyl N-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamate is COC(=O)NNC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of methyl N-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamate?
The InChIKey is QHPDKZWEFKEMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O4/c1-21-12(20)17-16-11(19)5-4-10(18)15-9-3-2-7(13)6-8(9)14/h2-3,6H,4-5H2,1H3,(H,15,18)(H,16,19)(H,17,20).
What are the key properties of methyl N-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamate?
methyl N-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamate has a molecular weight of 334.16 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamate is sourced from PubChem (CID 4928103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).