4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid

C22H27N3O4 — CID 122087184

IUPAC4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)Nc1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C22H27N3O4/c26-21(27)18-6-4-17(5-7-18)16-23-22(28)24-19-8-10-20(11-9-19)29-15-14-25-12-2-1-3-13-25/h4-11H,1-3,12-16H2,(H,26,27)(H2,23,24,28)
InChIKeyUAWSAIFZEYXQKL-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.57
Rot. Bonds8

About 4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid

4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid (PubChem CID 122087184) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid
PubChem CID122087184
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)Nc1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C22H27N3O4/c26-21(27)18-6-4-17(5-7-18)16-23-22(28)24-19-8-10-20(11-9-19)29-15-14-25-12-2-1-3-13-25/h4-11H,1-3,12-16H2,(H,26,27)(H2,23,24,28)
InChIKeyUAWSAIFZEYXQKL-UHFFFAOYSA-N
XLogP3.57
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
4-methyl-N-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzamide
CID 15137005
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227
N-[(4-hydroxyphenyl)methyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide;hydrochloride
CID 22137378
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2,2,2-trichloroacetamide
CID 100689409
methane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride
CID 161045120
3,4-dimethoxy-N-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzamide
CID 3078820
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-phenylcyclohexane-1-carboxamide
CID 100669515
1-methoxy-N-[4-(2-piperidin-1-ylethoxy)phenyl]cyclopentane-1-carboxamide
CID 100702903
1-benzyl-3-[4-[[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]phenyl]urea
CID 50898684
(1S,5R)-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 97220943

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid (CID 122087184) is 4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid is O=C(NCc1ccc(C(=O)O)cc1)Nc1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of 4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid?
The InChIKey is UAWSAIFZEYXQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c26-21(27)18-6-4-17(5-7-18)16-23-22(28)24-19-8-10-20(11-9-19)29-15-14-25-12-2-1-3-13-25/h4-11H,1-3,12-16H2,(H,26,27)(H2,23,24,28).
What are the key properties of 4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid?
4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid has a molecular weight of 397.48 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(2-piperidin-1-ylethoxy)phenyl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122087184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).