butyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate

C22H28N2O4 — CID 108879441

IUPACbutyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)NCOc1ccc(CCC)cc1
InChIInChI=1S/C22H28N2O4/c1-3-5-15-27-21(25)19-9-6-7-10-20(19)24-22(26)23-16-28-18-13-11-17(8-4-2)12-14-18/h6-7,9-14H,3-5,8,15-16H2,1-2H3,(H2,23,24,26)
InChIKeyJVUAFSCKTDKNQU-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.75
Rot. Bonds10

About butyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate

butyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate (PubChem CID 108879441) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is butyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namebutyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate
PubChem CID108879441
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namebutyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)NCOc1ccc(CCC)cc1
InChIInChI=1S/C22H28N2O4/c1-3-5-15-27-21(25)19-9-6-7-10-20(19)24-22(26)23-16-28-18-13-11-17(8-4-2)12-14-18/h6-7,9-14H,3-5,8,15-16H2,1-2H3,(H2,23,24,26)
InChIKeyJVUAFSCKTDKNQU-UHFFFAOYSA-N
XLogP4.75
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[3-(4-methylphenoxy)propylcarbamoylamino]benzoate
CID 108881291
butyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate
CID 108899421
butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate
CID 108886349
butyl 2-[2-(2-ethoxyphenyl)ethylcarbamoylamino]benzoate
CID 3399689
butyl 2-[2-(3,4-dichlorophenyl)ethylcarbamoylamino]benzoate
CID 3404417
butyl 2-(3-propoxypropylcarbamoylamino)benzoate
CID 3677749
butyl 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate
CID 3250064
butyl 2-(cyclopentylmethylcarbamoylamino)benzoate
CID 108902547
butyl 2-[3-(2-chlorophenoxy)propylcarbamoylamino]benzoate
CID 108883426
2-amino-N-[(4-propylphenoxy)methylcarbamoyl]benzamide
CID 108879563
1-(2-amino-4-methylphenyl)-3-[(4-propylphenoxy)methyl]urea
CID 108879647
butyl 2-[[2-(4-bromophenyl)acetyl]amino]benzoate
CID 108785571

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate?
The IUPAC name of butyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate (CID 108879441) is butyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate.
What is the SMILES notation for butyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate?
The canonical SMILES for butyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)NCOc1ccc(CCC)cc1.
What is the InChIKey of butyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate?
The InChIKey is JVUAFSCKTDKNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-3-5-15-27-21(25)19-9-6-7-10-20(19)24-22(26)23-16-28-18-13-11-17(8-4-2)12-14-18/h6-7,9-14H,3-5,8,15-16H2,1-2H3,(H2,23,24,26).
What are the key properties of butyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate?
butyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate has a molecular weight of 384.48 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate is sourced from PubChem (CID 108879441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).