ethyl 2,2-dimethyl-1-[[(4-methylbenzoyl)amino]carbamoylamino]cyclopropane-1-carboxylate

C17H23N3O4 — CID 50906228

IUPACethyl 2,2-dimethyl-1-[[(4-methylbenzoyl)amino]carbamoylamino]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)NNC(=O)c2ccc(C)cc2)CC1(C)C
InChIInChI=1S/C17H23N3O4/c1-5-24-14(22)17(10-16(17,3)4)18-15(23)20-19-13(21)12-8-6-11(2)7-9-12/h6-9H,5,10H2,1-4H3,(H,19,21)(H2,18,20,23)
InChIKeyBOLXPTJSWNBMLK-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.67
Rot. Bonds4

About ethyl 2,2-dimethyl-1-[[(4-methylbenzoyl)amino]carbamoylamino]cyclopropane-1-carboxylate

ethyl 2,2-dimethyl-1-[[(4-methylbenzoyl)amino]carbamoylamino]cyclopropane-1-carboxylate (PubChem CID 50906228) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-1-[[(4-methylbenzoyl)amino]carbamoylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-1-[[(4-methylbenzoyl)amino]carbamoylamino]cyclopropane-1-carboxylate
PubChem CID50906228
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Nameethyl 2,2-dimethyl-1-[[(4-methylbenzoyl)amino]carbamoylamino]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)NNC(=O)c2ccc(C)cc2)CC1(C)C
InChIInChI=1S/C17H23N3O4/c1-5-24-14(22)17(10-16(17,3)4)18-15(23)20-19-13(21)12-8-6-11(2)7-9-12/h6-9H,5,10H2,1-4H3,(H,19,21)(H2,18,20,23)
InChIKeyBOLXPTJSWNBMLK-UHFFFAOYSA-N
XLogP1.67
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.67
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

1-methyl-3-[(4-methylbenzoyl)amino]urea
CID 3271870
3-bromo-4-ethoxy-N'-(4-methylbenzoyl)benzohydrazide
CID 17073866
N'-(2-bromoacetyl)-4-methylbenzohydrazide
CID 54560868
N'-(4-methylbenzoyl)pyridine-4-carbohydrazide
CID 788109
methyl 1-(ethoxycarbonylamino)-2,2-dimethylcyclopropane-1-carboxylate
CID 10081997
diethyl 2-[(4-methylbenzoyl)amino]propanedioate
CID 17447783
diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate
CID 174582016
ethane;4-methylbenzohydrazide
CID 143952809
N'-[2-(2-ethoxyphenoxy)acetyl]-4-methylbenzohydrazide
CID 7918380
ethyl 4-[[(4-hydroxybenzoyl)amino]carbamoylamino]benzoate
CID 134119432
ethyl 3,3-dimethyl-1-(4-methylanilino)cyclopentane-1-carboxylate
CID 80699790
[(4-methylphenyl)carbamoylamino]methyl 1,2,2-trimethylcyclopropane-1-carboxylate
CID 90724962

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-1-[[(4-methylbenzoyl)amino]carbamoylamino]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2,2-dimethyl-1-[[(4-methylbenzoyl)amino]carbamoylamino]cyclopropane-1-carboxylate (CID 50906228) is ethyl 2,2-dimethyl-1-[[(4-methylbenzoyl)amino]carbamoylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethyl-1-[[(4-methylbenzoyl)amino]carbamoylamino]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2,2-dimethyl-1-[[(4-methylbenzoyl)amino]carbamoylamino]cyclopropane-1-carboxylate is CCOC(=O)C1(NC(=O)NNC(=O)c2ccc(C)cc2)CC1(C)C.
What is the InChIKey of ethyl 2,2-dimethyl-1-[[(4-methylbenzoyl)amino]carbamoylamino]cyclopropane-1-carboxylate?
The InChIKey is BOLXPTJSWNBMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-5-24-14(22)17(10-16(17,3)4)18-15(23)20-19-13(21)12-8-6-11(2)7-9-12/h6-9H,5,10H2,1-4H3,(H,19,21)(H2,18,20,23).
What are the key properties of ethyl 2,2-dimethyl-1-[[(4-methylbenzoyl)amino]carbamoylamino]cyclopropane-1-carboxylate?
ethyl 2,2-dimethyl-1-[[(4-methylbenzoyl)amino]carbamoylamino]cyclopropane-1-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-1-[[(4-methylbenzoyl)amino]carbamoylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 50906228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).