4-[[[1-(ethylcarbamoyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid

C17H23N3O4 — CID 122011714

IUPAC4-[[[1-(ethylcarbamoyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid
SMILESCCNC(=O)C1(CNC(=O)NCc2ccc(C(=O)O)cc2)CCC1
InChIInChI=1S/C17H23N3O4/c1-2-18-15(23)17(8-3-9-17)11-20-16(24)19-10-12-4-6-13(7-5-12)14(21)22/h4-7H,2-3,8-11H2,1H3,(H,18,23)(H,21,22)(H2,19,20,24)
InChIKeyYMUNZGSOZNDASG-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.49
Rot. Bonds7

About 4-[[[1-(ethylcarbamoyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid

4-[[[1-(ethylcarbamoyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid (PubChem CID 122011714) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[[[1-(ethylcarbamoyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(ethylcarbamoyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid
PubChem CID122011714
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name4-[[[1-(ethylcarbamoyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid
SMILESCCNC(=O)C1(CNC(=O)NCc2ccc(C(=O)O)cc2)CCC1
InChIInChI=1S/C17H23N3O4/c1-2-18-15(23)17(8-3-9-17)11-20-16(24)19-10-12-4-6-13(7-5-12)14(21)22/h4-7H,2-3,8-11H2,1H3,(H,18,23)(H,21,22)(H2,19,20,24)
InChIKeyYMUNZGSOZNDASG-UHFFFAOYSA-N
XLogP1.49
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[1-(hydroxymethyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid
CID 122020828
4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid
CID 122007556
4-[[[1-(aminomethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid
CID 115437664
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[(4-ethylpiperidine-4-carbonyl)amino]methyl]benzoic acid
CID 63128895
4-[[(1-methylcyclopentyl)carbamoylamino]methyl]benzoic acid
CID 64686468
1-(hydroxymethyl)-N-[(4-propylphenyl)methyl]cyclobutane-1-carboxamide
CID 115184056
1-(hydroxymethyl)-N-[(4-propan-2-ylphenyl)methyl]cyclobutane-1-carboxamide
CID 115184042
4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61198185
4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid
CID 106191193
4-[[[5-(ethylamino)-5-oxopentanoyl]amino]methyl]benzoic acid
CID 119165562
1-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxamide
CID 115184071

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(ethylcarbamoyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(ethylcarbamoyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid (CID 122011714) is 4-[[[1-(ethylcarbamoyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(ethylcarbamoyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(ethylcarbamoyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid is CCNC(=O)C1(CNC(=O)NCc2ccc(C(=O)O)cc2)CCC1.
What is the InChIKey of 4-[[[1-(ethylcarbamoyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid?
The InChIKey is YMUNZGSOZNDASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-2-18-15(23)17(8-3-9-17)11-20-16(24)19-10-12-4-6-13(7-5-12)14(21)22/h4-7H,2-3,8-11H2,1H3,(H,18,23)(H,21,22)(H2,19,20,24).
What are the key properties of 4-[[[1-(ethylcarbamoyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid?
4-[[[1-(ethylcarbamoyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid has a molecular weight of 333.39 g/mol, XLogP of 1.49, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(ethylcarbamoyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122011714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).