3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid

C14H17N3O4 — CID 63286808

IUPAC3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid
SMILESCOCCN(CCC#N)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C14H17N3O4/c1-21-9-8-17(7-3-6-15)14(20)16-12-5-2-4-11(10-12)13(18)19/h2,4-5,10H,3,7-9H2,1H3,(H,16,20)(H,18,19)
InChIKeyHXKGMOMMJDZZEJ-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.78
Rot. Bonds7

About 3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid

3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid (PubChem CID 63286808) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid
PubChem CID63286808
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid
SMILESCOCCN(CCC#N)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C14H17N3O4/c1-21-9-8-17(7-3-6-15)14(20)16-12-5-2-4-11(10-12)13(18)19/h2,4-5,10H,3,7-9H2,1H3,(H,16,20)(H,18,19)
InChIKeyHXKGMOMMJDZZEJ-UHFFFAOYSA-N
XLogP1.78
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[bis(2-methoxyethyl)carbamoylamino]-N,N-dimethylbenzamide
CID 48744646
1,1-bis(2-methoxyethyl)-3-(3-methoxyphenyl)urea
CID 108869156
[3-[bis(2-methoxyethyl)carbamoylamino]phenyl] acetate
CID 108865269
2-[4-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]pyrazol-1-yl]acetic acid
CID 63286943
3-[3-(1-aminoethyl)phenyl]-1,1-bis(2-methoxyethyl)urea
CID 61418847
3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-(2-methoxyethyl)urea
CID 110929481
3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzamide
CID 63286904
3-tert-butyl-1-(2-cyanoethyl)-1-(2-methoxyethyl)urea
CID 55220407
3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228357
methyl 3-(dipropylcarbamoylamino)benzoate
CID 108990977
N-(2-cyanoethyl)-N-(2-methoxyethyl)thiophene-3-carboxamide
CID 63237168
1,1-bis(2-methoxyethyl)-3-(4-phenylphenyl)urea
CID 108867129

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid (CID 63286808) is 3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid is COCCN(CCC#N)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid?
The InChIKey is HXKGMOMMJDZZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-21-9-8-17(7-3-6-15)14(20)16-12-5-2-4-11(10-12)13(18)19/h2,4-5,10H,3,7-9H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid?
3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid has a molecular weight of 291.31 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyanoethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 63286808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).