4-[[[3-(3,3-dimethylbutoxy)-4-pyridinyl]methylcarbamoylamino]methyl]benzoic acid

C21H27N3O4 — CID 122014477

IUPAC4-[[[3-(3,3-dimethylbutoxy)-4-pyridinyl]methylcarbamoylamino]methyl]benzoic acid
SMILESCC(C)(C)CCOc1cnccc1CNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H27N3O4/c1-21(2,3)9-11-28-18-14-22-10-8-17(18)13-24-20(27)23-12-15-4-6-16(7-5-15)19(25)26/h4-8,10,14H,9,11-13H2,1-3H3,(H,25,26)(H2,23,24,27)
InChIKeyRJKNLZZOUCTXQB-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.59
Rot. Bonds8

About 4-[[[3-(3,3-dimethylbutoxy)-4-pyridinyl]methylcarbamoylamino]methyl]benzoic acid

4-[[[3-(3,3-dimethylbutoxy)-4-pyridinyl]methylcarbamoylamino]methyl]benzoic acid (PubChem CID 122014477) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-[[[3-(3,3-dimethylbutoxy)-4-pyridinyl]methylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-(3,3-dimethylbutoxy)-4-pyridinyl]methylcarbamoylamino]methyl]benzoic acid
PubChem CID122014477
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name4-[[[3-(3,3-dimethylbutoxy)-4-pyridinyl]methylcarbamoylamino]methyl]benzoic acid
SMILESCC(C)(C)CCOc1cnccc1CNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H27N3O4/c1-21(2,3)9-11-28-18-14-22-10-8-17(18)13-24-20(27)23-12-15-4-6-16(7-5-15)19(25)26/h4-8,10,14H,9,11-13H2,1-3H3,(H,25,26)(H2,23,24,27)
InChIKeyRJKNLZZOUCTXQB-UHFFFAOYSA-N
XLogP3.59
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[[3-(3,3-dimethylbutoxy)-4-pyridinyl]methylcarbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

N-[[3-(3,3-dimethylbutoxy)-4-pyridinyl]methyl]-3-(5-methyl-1H-pyrazol-3-yl)piperidine-1-carboxamide
CID 126799159
4-[[1-(3-ethyl-4-pyridinyl)ethylcarbamoylamino]methyl]benzoic acid
CID 122008910
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
1-[3-(3-methoxy-3-methylbutoxy)-4-pyridinyl]-N-methylmethanamine
CID 106667450
4-[[[2-(2-methoxyethylamino)phenyl]methylcarbamoylamino]methyl]benzoic acid
CID 122020245
1-[(2-ethoxyphenyl)methyl]-3-(pyridin-4-ylmethyl)urea
CID 60569628
4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid
CID 122016856
4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid
CID 122021167
4-(3,3-dimethylbutoxymethyl)benzoic acid
CID 66232430
4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid
CID 108812303
4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61198185
4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid
CID 106191193

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(3,3-dimethylbutoxy)-4-pyridinyl]methylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-(3,3-dimethylbutoxy)-4-pyridinyl]methylcarbamoylamino]methyl]benzoic acid (CID 122014477) is 4-[[[3-(3,3-dimethylbutoxy)-4-pyridinyl]methylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-(3,3-dimethylbutoxy)-4-pyridinyl]methylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-(3,3-dimethylbutoxy)-4-pyridinyl]methylcarbamoylamino]methyl]benzoic acid is CC(C)(C)CCOc1cnccc1CNC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[3-(3,3-dimethylbutoxy)-4-pyridinyl]methylcarbamoylamino]methyl]benzoic acid?
The InChIKey is RJKNLZZOUCTXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-21(2,3)9-11-28-18-14-22-10-8-17(18)13-24-20(27)23-12-15-4-6-16(7-5-15)19(25)26/h4-8,10,14H,9,11-13H2,1-3H3,(H,25,26)(H2,23,24,27).
What are the key properties of 4-[[[3-(3,3-dimethylbutoxy)-4-pyridinyl]methylcarbamoylamino]methyl]benzoic acid?
4-[[[3-(3,3-dimethylbutoxy)-4-pyridinyl]methylcarbamoylamino]methyl]benzoic acid has a molecular weight of 385.46 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(3,3-dimethylbutoxy)-4-pyridinyl]methylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122014477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).