methyl 2-(4-aminophenoxy)-5-(pentan-3-ylcarbamoylamino)benzoate

C20H25N3O4 — CID 143491866

IUPACmethyl 2-(4-aminophenoxy)-5-(pentan-3-ylcarbamoylamino)benzoate
SMILESCCC(CC)NC(=O)Nc1ccc(Oc2ccc(N)cc2)c(C(=O)OC)c1
InChIInChI=1S/C20H25N3O4/c1-4-14(5-2)22-20(25)23-15-8-11-18(17(12-15)19(24)26-3)27-16-9-6-13(21)7-10-16/h6-12,14H,4-5,21H2,1-3H3,(H2,22,23,25)
InChIKeyXLDOGZUMGFBIJW-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.16
Rot. Bonds7

About methyl 2-(4-aminophenoxy)-5-(pentan-3-ylcarbamoylamino)benzoate

methyl 2-(4-aminophenoxy)-5-(pentan-3-ylcarbamoylamino)benzoate (PubChem CID 143491866) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is methyl 2-(4-aminophenoxy)-5-(pentan-3-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-aminophenoxy)-5-(pentan-3-ylcarbamoylamino)benzoate
PubChem CID143491866
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Namemethyl 2-(4-aminophenoxy)-5-(pentan-3-ylcarbamoylamino)benzoate
SMILESCCC(CC)NC(=O)Nc1ccc(Oc2ccc(N)cc2)c(C(=O)OC)c1
InChIInChI=1S/C20H25N3O4/c1-4-14(5-2)22-20(25)23-15-8-11-18(17(12-15)19(24)26-3)27-16-9-6-13(21)7-10-16/h6-12,14H,4-5,21H2,1-3H3,(H2,22,23,25)
InChIKeyXLDOGZUMGFBIJW-UHFFFAOYSA-N
XLogP4.16
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenoxy)-N-methyl-5-(pentylcarbamoylamino)benzamide
CID 69144245
[1-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-2-methylpropan-2-yl] carbamate
CID 68964815
1-[4-(4-aminophenoxy)-3-(hydroxymethyl)phenyl]-3-propan-2-ylurea
CID 69343829
methyl 5-amino-2-phenoxybenzoate
CID 23019285
1-[4-(4-aminophenoxy)-3-(trifluoromethyl)phenyl]-3-pentylurea
CID 69190108
N-[1-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]piperidin-4-yl]oxybenzamide
CID 87637798
methyl 5-amino-2-(3,5-difluorophenoxy)benzoate
CID 62783761
methyl 5-amino-2-heptoxybenzoate
CID 61306699
methyl 5-amino-2-(3-methoxycarbonylphenoxy)benzoate
CID 22731359
N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-(2-methyl-1-piperidin-4-ylpropoxy)benzamide
CID 68969075
1-(4-aminophenyl)-3-(3-ethylpentan-2-yl)urea
CID 63836426
1-[3-methoxy-4-(2-methyl-4-nitrophenoxy)phenyl]-3-pentan-3-ylurea
CID 68968377

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminophenoxy)-5-(pentan-3-ylcarbamoylamino)benzoate?
The IUPAC name of methyl 2-(4-aminophenoxy)-5-(pentan-3-ylcarbamoylamino)benzoate (CID 143491866) is methyl 2-(4-aminophenoxy)-5-(pentan-3-ylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 2-(4-aminophenoxy)-5-(pentan-3-ylcarbamoylamino)benzoate?
The canonical SMILES for methyl 2-(4-aminophenoxy)-5-(pentan-3-ylcarbamoylamino)benzoate is CCC(CC)NC(=O)Nc1ccc(Oc2ccc(N)cc2)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-(4-aminophenoxy)-5-(pentan-3-ylcarbamoylamino)benzoate?
The InChIKey is XLDOGZUMGFBIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-4-14(5-2)22-20(25)23-15-8-11-18(17(12-15)19(24)26-3)27-16-9-6-13(21)7-10-16/h6-12,14H,4-5,21H2,1-3H3,(H2,22,23,25).
What are the key properties of methyl 2-(4-aminophenoxy)-5-(pentan-3-ylcarbamoylamino)benzoate?
methyl 2-(4-aminophenoxy)-5-(pentan-3-ylcarbamoylamino)benzoate has a molecular weight of 371.44 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenoxy)-5-(pentan-3-ylcarbamoylamino)benzoate is sourced from PubChem (CID 143491866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).