ethyl 4-[[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]carbamoylamino]benzoate

C15H17Cl2N3O4 — CID 17388460

IUPACethyl 4-[[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NNC(=O)C2(C)CC2(Cl)Cl)cc1
InChIInChI=1S/C15H17Cl2N3O4/c1-3-24-11(21)9-4-6-10(7-5-9)18-13(23)20-19-12(22)14(2)8-15(14,16)17/h4-7H,3,8H2,1-2H3,(H,19,22)(H2,18,20,23)
InChIKeyRNQXJZSETWXFBW-UHFFFAOYSA-N
MW374.22 g/mol
LogP2.60
Rot. Bonds4

About ethyl 4-[[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]carbamoylamino]benzoate

ethyl 4-[[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]carbamoylamino]benzoate (PubChem CID 17388460) has the molecular formula C15H17Cl2N3O4 and a molecular weight of 374.22 g/mol. Its IUPAC name is ethyl 4-[[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]carbamoylamino]benzoate
PubChem CID17388460
Molecular FormulaC15H17Cl2N3O4
Molecular Weight374.22 g/mol
Exact Mass373.06
IUPAC Nameethyl 4-[[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NNC(=O)C2(C)CC2(Cl)Cl)cc1
InChIInChI=1S/C15H17Cl2N3O4/c1-3-24-11(21)9-4-6-10(7-5-9)18-13(23)20-19-12(22)14(2)8-15(14,16)17/h4-7H,3,8H2,1-2H3,(H,19,22)(H2,18,20,23)
InChIKeyRNQXJZSETWXFBW-UHFFFAOYSA-N
XLogP2.60
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]carbamothioylamino]benzoate
CID 2205360
ethyl 4-[[(4-hydroxybenzoyl)amino]carbamoylamino]benzoate
CID 134119432
ethyl 4-[(3,5-dimethylphenyl)carbamoylamino]benzoate
CID 46859841
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
4-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]benzamide
CID 26636437
ethyl 4-[4-(cyclopropylcarbamoylamino)anilino]benzoate
CID 112989391
ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108980918
ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate
CID 108867631
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-(prop-1-en-2-ylcarbamoylamino)benzoate
CID 108910149
ethyl 4-(methoxymethylcarbamoylamino)benzoate
CID 71410631
ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate
CID 108894702

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]carbamoylamino]benzoate (CID 17388460) is ethyl 4-[[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NNC(=O)C2(C)CC2(Cl)Cl)cc1.
What is the InChIKey of ethyl 4-[[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]carbamoylamino]benzoate?
The InChIKey is RNQXJZSETWXFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3O4/c1-3-24-11(21)9-4-6-10(7-5-9)18-13(23)20-19-12(22)14(2)8-15(14,16)17/h4-7H,3,8H2,1-2H3,(H,19,22)(H2,18,20,23).
What are the key properties of ethyl 4-[[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]carbamoylamino]benzoate?
ethyl 4-[[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]carbamoylamino]benzoate has a molecular weight of 374.22 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]carbamoylamino]benzoate is sourced from PubChem (CID 17388460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).