4-[[3-(dimethylamino)propyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoic acid

C18H27N3O5 — CID 58001298

IUPAC4-[[3-(dimethylamino)propyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoic acid
SMILESCCOC(=O)CNC(=O)N(CCCN(C)C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H27N3O5/c1-4-26-16(22)12-19-18(25)21(11-5-10-20(2)3)13-14-6-8-15(9-7-14)17(23)24/h6-9H,4-5,10-13H2,1-3H3,(H,19,25)(H,23,24)
InChIKeyMGZWRFILYUIKCY-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.41
Rot. Bonds10

About 4-[[3-(dimethylamino)propyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoic acid

4-[[3-(dimethylamino)propyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 58001298) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)propyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(dimethylamino)propyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoic acid
PubChem CID58001298
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name4-[[3-(dimethylamino)propyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoic acid
SMILESCCOC(=O)CNC(=O)N(CCCN(C)C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H27N3O5/c1-4-26-16(22)12-19-18(25)21(11-5-10-20(2)3)13-14-6-8-15(9-7-14)17(23)24/h6-9H,4-5,10-13H2,1-3H3,(H,19,25)(H,23,24)
InChIKeyMGZWRFILYUIKCY-UHFFFAOYSA-N
XLogP1.41
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[(4-methoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamoyl]amino]acetate
CID 42701674
4-[4-(dimethylamino)-1-[(2-ethoxy-2-oxoethyl)carbamoylamino]butyl]benzoic acid
CID 68805721
ethyl 2-[[benzyl-[3-(4-benzylpiperidin-1-yl)propyl]carbamoyl]amino]acetate;2,2,2-trifluoroacetic acid
CID 162114410
4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020841
ethyl 2-[[amino(benzyl)carbamoyl]amino]acetate
CID 13133641
methyl 4-[[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoate
CID 69299765
4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid
CID 61187959
ethyl 4-[3-(dimethylamino)propyl]benzoate
CID 22908170
ethyl 2-(diethylcarbamoylamino)acetate
CID 43385178
4-[[methyl(2-methylprop-2-enylcarbamoyl)amino]methyl]benzoic acid
CID 114617979
ethyl 2-[[[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate
CID 4527836
4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid
CID 82323288

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)propyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[3-(dimethylamino)propyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoic acid (CID 58001298) is 4-[[3-(dimethylamino)propyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(dimethylamino)propyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(dimethylamino)propyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoic acid is CCOC(=O)CNC(=O)N(CCCN(C)C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-(dimethylamino)propyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is MGZWRFILYUIKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-4-26-16(22)12-19-18(25)21(11-5-10-20(2)3)13-14-6-8-15(9-7-14)17(23)24/h6-9H,4-5,10-13H2,1-3H3,(H,19,25)(H,23,24).
What are the key properties of 4-[[3-(dimethylamino)propyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoic acid?
4-[[3-(dimethylamino)propyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 365.43 g/mol, XLogP of 1.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)propyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 58001298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).