ethyl 3-[(3-carbamoyl-1-chloropentan-3-yl)amino]benzoate

C15H21ClN2O3 — CID 142784751

IUPACethyl 3-[(3-carbamoyl-1-chloropentan-3-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(CC)(CCCl)C(N)=O)c1
InChIInChI=1S/C15H21ClN2O3/c1-3-15(8-9-16,14(17)20)18-12-7-5-6-11(10-12)13(19)21-4-2/h5-7,10,18H,3-4,8-9H2,1-2H3,(H2,17,20)
InChIKeyZCANNWMAVYVJBL-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.54
Rot. Bonds8

About ethyl 3-[(3-carbamoyl-1-chloropentan-3-yl)amino]benzoate

ethyl 3-[(3-carbamoyl-1-chloropentan-3-yl)amino]benzoate (PubChem CID 142784751) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is ethyl 3-[(3-carbamoyl-1-chloropentan-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3-carbamoyl-1-chloropentan-3-yl)amino]benzoate
PubChem CID142784751
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Nameethyl 3-[(3-carbamoyl-1-chloropentan-3-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(CC)(CCCl)C(N)=O)c1
InChIInChI=1S/C15H21ClN2O3/c1-3-15(8-9-16,14(17)20)18-12-7-5-6-11(10-12)13(19)21-4-2/h5-7,10,18H,3-4,8-9H2,1-2H3,(H2,17,20)
InChIKeyZCANNWMAVYVJBL-UHFFFAOYSA-N
XLogP2.54
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-carbamoyl-1-chloropentan-3-yl)amino]benzoate?
The IUPAC name of ethyl 3-[(3-carbamoyl-1-chloropentan-3-yl)amino]benzoate (CID 142784751) is ethyl 3-[(3-carbamoyl-1-chloropentan-3-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(3-carbamoyl-1-chloropentan-3-yl)amino]benzoate?
The canonical SMILES for ethyl 3-[(3-carbamoyl-1-chloropentan-3-yl)amino]benzoate is CCOC(=O)c1cccc(NC(CC)(CCCl)C(N)=O)c1.
What is the InChIKey of ethyl 3-[(3-carbamoyl-1-chloropentan-3-yl)amino]benzoate?
The InChIKey is ZCANNWMAVYVJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-3-15(8-9-16,14(17)20)18-12-7-5-6-11(10-12)13(19)21-4-2/h5-7,10,18H,3-4,8-9H2,1-2H3,(H2,17,20).
What are the key properties of ethyl 3-[(3-carbamoyl-1-chloropentan-3-yl)amino]benzoate?
ethyl 3-[(3-carbamoyl-1-chloropentan-3-yl)amino]benzoate has a molecular weight of 312.80 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-carbamoyl-1-chloropentan-3-yl)amino]benzoate is sourced from PubChem (CID 142784751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).