4-[[[2-(difluoromethoxy)-3-ethoxyphenyl]methylcarbamoylamino]methyl]benzoic acid

C19H20F2N2O5 — CID 122006031

IUPAC4-[[[2-(difluoromethoxy)-3-ethoxyphenyl]methylcarbamoylamino]methyl]benzoic acid
SMILESCCOc1cccc(CNC(=O)NCc2ccc(C(=O)O)cc2)c1OC(F)F
InChIInChI=1S/C19H20F2N2O5/c1-2-27-15-5-3-4-14(16(15)28-18(20)21)11-23-19(26)22-10-12-6-8-13(9-7-12)17(24)25/h3-9,18H,2,10-11H2,1H3,(H,24,25)(H2,22,23,26)
InChIKeySBEQENGQPWNYPW-UHFFFAOYSA-N
MW394.37 g/mol
LogP3.38
Rot. Bonds9

About 4-[[[2-(difluoromethoxy)-3-ethoxyphenyl]methylcarbamoylamino]methyl]benzoic acid

4-[[[2-(difluoromethoxy)-3-ethoxyphenyl]methylcarbamoylamino]methyl]benzoic acid (PubChem CID 122006031) has the molecular formula C19H20F2N2O5 and a molecular weight of 394.37 g/mol. Its IUPAC name is 4-[[[2-(difluoromethoxy)-3-ethoxyphenyl]methylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(difluoromethoxy)-3-ethoxyphenyl]methylcarbamoylamino]methyl]benzoic acid
PubChem CID122006031
Molecular FormulaC19H20F2N2O5
Molecular Weight394.37 g/mol
Exact Mass394.13
IUPAC Name4-[[[2-(difluoromethoxy)-3-ethoxyphenyl]methylcarbamoylamino]methyl]benzoic acid
SMILESCCOc1cccc(CNC(=O)NCc2ccc(C(=O)O)cc2)c1OC(F)F
InChIInChI=1S/C19H20F2N2O5/c1-2-27-15-5-3-4-14(16(15)28-18(20)21)11-23-19(26)22-10-12-6-8-13(9-7-12)17(24)25/h3-9,18H,2,10-11H2,1H3,(H,24,25)(H2,22,23,26)
InChIKeySBEQENGQPWNYPW-UHFFFAOYSA-N
XLogP3.38
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119816495
4-(aminomethyl)-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120936762
1-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethyl-2-methylguanidine
CID 75469869
2-amino-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(4-methylphenyl)acetamide;hydrochloride
CID 120669116
N-benzyl-3-[[2-(difluoromethoxy)phenyl]methylcarbamoylamino]propanamide
CID 51129432
N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]morpholine-3-carboxamide
CID 119816482
N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]morpholine-3-carboxamide;hydrochloride
CID 119816481
1-[2-(2-ethoxyphenyl)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 3255337
4-[[(3-methoxy-2-propan-2-yloxyphenyl)methylamino]methyl]benzoic acid
CID 120509415
2-(2-aminoethyl)-N-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120638211
1-[4-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperazin-1-yl]-2-hydroxyethanone
CID 131963379
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(difluoromethoxy)-3-ethoxyphenyl]methylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(difluoromethoxy)-3-ethoxyphenyl]methylcarbamoylamino]methyl]benzoic acid (CID 122006031) is 4-[[[2-(difluoromethoxy)-3-ethoxyphenyl]methylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(difluoromethoxy)-3-ethoxyphenyl]methylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(difluoromethoxy)-3-ethoxyphenyl]methylcarbamoylamino]methyl]benzoic acid is CCOc1cccc(CNC(=O)NCc2ccc(C(=O)O)cc2)c1OC(F)F.
What is the InChIKey of 4-[[[2-(difluoromethoxy)-3-ethoxyphenyl]methylcarbamoylamino]methyl]benzoic acid?
The InChIKey is SBEQENGQPWNYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O5/c1-2-27-15-5-3-4-14(16(15)28-18(20)21)11-23-19(26)22-10-12-6-8-13(9-7-12)17(24)25/h3-9,18H,2,10-11H2,1H3,(H,24,25)(H2,22,23,26).
What are the key properties of 4-[[[2-(difluoromethoxy)-3-ethoxyphenyl]methylcarbamoylamino]methyl]benzoic acid?
4-[[[2-(difluoromethoxy)-3-ethoxyphenyl]methylcarbamoylamino]methyl]benzoic acid has a molecular weight of 394.37 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(difluoromethoxy)-3-ethoxyphenyl]methylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122006031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).