3-[butyl(2-methoxyethyl)carbamoyl]benzoic acid

C15H21NO4 — CID 120691896

IUPAC3-[butyl(2-methoxyethyl)carbamoyl]benzoic acid
SMILESCCCCN(CCOC)C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-3-4-8-16(9-10-20-2)14(17)12-6-5-7-13(11-12)15(18)19/h5-7,11H,3-4,8-10H2,1-2H3,(H,18,19)
InChIKeyCMCYGCZOZPUGJV-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.27
Rot. Bonds8

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

3-[butyl(2-methoxyethyl)carbamoyl]benzoic acid (PubChem CID 120691896) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[butyl(2-methoxyethyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[butyl(2-methoxyethyl)carbamoyl]benzoic acid
PubChem CID120691896
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[butyl(2-methoxyethyl)carbamoyl]benzoic acid
SMILESCCCCN(CCOC)C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-3-4-8-16(9-10-20-2)14(17)12-6-5-7-13(11-12)15(18)19/h5-7,11H,3-4,8-10H2,1-2H3,(H,18,19)
InChIKeyCMCYGCZOZPUGJV-UHFFFAOYSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[butyl(2-methoxyethyl)carbamoyl]phenoxy]acetic acid
CID 120691893
3-hydroxy-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzamide
CID 54989912
3-(chloromethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzamide
CID 60981417
2-[[3-[ethyl(methyl)carbamoyl]benzoyl]-(2-methoxyethyl)amino]acetic acid
CID 119189296
3-[2-[[ethyl(2-methoxyethyl)carbamoyl]amino]ethyl]benzoic acid
CID 63793879
3-benzamido-N,N-dibutylbenzamide
CID 4270775
N-(2-hydroxyethyl)-N-(2-methoxyethyl)benzamide
CID 115772786
3-(aminomethyl)-N,N-dibutylbenzamide
CID 28982335
3-N,3-N-didodecylbenzene-1,3-dicarboxamide
CID 70541618
3-methyl-N,N-di(undecyl)benzamide
CID 533252
1-N-butyl-3-N,3-N-diethyl-1-N-methylbenzene-1,3-dicarboxamide
CID 109055821
benzoic acid;dibutylcarbamic acid
CID 160812669

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(2-methoxyethyl)carbamoyl]benzoic acid?
The IUPAC name of 3-[butyl(2-methoxyethyl)carbamoyl]benzoic acid (CID 120691896) is 3-[butyl(2-methoxyethyl)carbamoyl]benzoic acid.
What is the SMILES notation for 3-[butyl(2-methoxyethyl)carbamoyl]benzoic acid?
The canonical SMILES for 3-[butyl(2-methoxyethyl)carbamoyl]benzoic acid is CCCCN(CCOC)C(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[butyl(2-methoxyethyl)carbamoyl]benzoic acid?
The InChIKey is CMCYGCZOZPUGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-4-8-16(9-10-20-2)14(17)12-6-5-7-13(11-12)15(18)19/h5-7,11H,3-4,8-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[butyl(2-methoxyethyl)carbamoyl]benzoic acid?
3-[butyl(2-methoxyethyl)carbamoyl]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(2-methoxyethyl)carbamoyl]benzoic acid is sourced from PubChem (CID 120691896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).