butyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate

C20H22N2O5 — CID 3806623

IUPACbutyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H22N2O5/c1-2-3-10-25-19(23)15-5-7-16(8-6-15)22-20(24)21-12-14-4-9-17-18(11-14)27-13-26-17/h4-9,11H,2-3,10,12-13H2,1H3,(H2,21,22,24)
InChIKeyXVYAQJVJLBJYEH-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.69
Rot. Bonds7

About butyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate

butyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate (PubChem CID 3806623) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is butyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate.

Molecular Properties

Compound Namebutyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate
PubChem CID3806623
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namebutyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H22N2O5/c1-2-3-10-25-19(23)15-5-7-16(8-6-15)22-20(24)21-12-14-4-9-17-18(11-14)27-13-26-17/h4-9,11H,2-3,10,12-13H2,1H3,(H2,21,22,24)
InChIKeyXVYAQJVJLBJYEH-UHFFFAOYSA-N
XLogP3.69
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea
CID 119049625
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 38205496
butyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate
CID 7984447
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
butyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2937089
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea
CID 2193473
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
CID 51168538
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-carbamoylphenyl)oxamide
CID 7584983
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea
CID 8624723

Frequently Asked Questions

What is the IUPAC name of butyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate?
The IUPAC name of butyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate (CID 3806623) is butyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate.
What is the SMILES notation for butyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate?
The canonical SMILES for butyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate is CCCCOC(=O)c1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of butyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate?
The InChIKey is XVYAQJVJLBJYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-2-3-10-25-19(23)15-5-7-16(8-6-15)22-20(24)21-12-14-4-9-17-18(11-14)27-13-26-17/h4-9,11H,2-3,10,12-13H2,1H3,(H2,21,22,24).
What are the key properties of butyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate?
butyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate has a molecular weight of 370.41 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate is sourced from PubChem (CID 3806623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).