4-[[[3-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]methyl]benzoic acid

C21H25N3O3 — CID 122085263

IUPAC4-[[[3-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]methyl]benzoic acid
SMILESCC1CCN(c2cccc(NC(=O)NCc3ccc(C(=O)O)cc3)c2)CC1
InChIInChI=1S/C21H25N3O3/c1-15-9-11-24(12-10-15)19-4-2-3-18(13-19)23-21(27)22-14-16-5-7-17(8-6-16)20(25)26/h2-8,13,15H,9-12,14H2,1H3,(H,25,26)(H2,22,23,27)
InChIKeyJVKUCQCANZIRAD-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.94
Rot. Bonds5

About 4-[[[3-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]methyl]benzoic acid

4-[[[3-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]methyl]benzoic acid (PubChem CID 122085263) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[[[3-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]methyl]benzoic acid
PubChem CID122085263
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name4-[[[3-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]methyl]benzoic acid
SMILESCC1CCN(c2cccc(NC(=O)NCc3ccc(C(=O)O)cc3)c2)CC1
InChIInChI=1S/C21H25N3O3/c1-15-9-11-24(12-10-15)19-4-2-3-18(13-19)23-21(27)22-14-16-5-7-17(8-6-16)20(25)26/h2-8,13,15H,9-12,14H2,1H3,(H,25,26)(H2,22,23,27)
InChIKeyJVKUCQCANZIRAD-UHFFFAOYSA-N
XLogP3.94
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-acetylpiperazin-1-yl)phenyl]-3-benzylurea
CID 110368197
1-(3-hydroxybutyl)-3-[3-(4-methylpiperidin-1-yl)phenyl]urea
CID 111443368
1-[3-(4-methylpiperidin-1-yl)phenyl]-3-[(2R)-2-sulfamoylpropyl]urea
CID 97253655
4-[[(3-methoxyphenyl)carbamoylamino]methyl]benzoic acid
CID 108869139
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-methylpiperidin-1-yl)phenyl]urea
CID 111636999
1-(4-hydroxycyclohexyl)-3-[3-(4-methylpiperidin-1-yl)phenyl]urea
CID 111443366
2-amino-N-[3-(4-methylpiperidin-1-yl)phenyl]-2-phenylpropanamide
CID 120597159
1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea
CID 56923040
1-[(3-fluorophenyl)methyl]-3-(3-piperidin-1-ylphenyl)urea
CID 86837430
3-amino-N-[3-(4-methylpiperidin-1-yl)phenyl]butanamide;dihydrochloride
CID 119892250
N,N-dimethyl-3-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzamide
CID 48748137
5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122102444

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]methyl]benzoic acid (CID 122085263) is 4-[[[3-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]methyl]benzoic acid is CC1CCN(c2cccc(NC(=O)NCc3ccc(C(=O)O)cc3)c2)CC1.
What is the InChIKey of 4-[[[3-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]methyl]benzoic acid?
The InChIKey is JVKUCQCANZIRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-15-9-11-24(12-10-15)19-4-2-3-18(13-19)23-21(27)22-14-16-5-7-17(8-6-16)20(25)26/h2-8,13,15H,9-12,14H2,1H3,(H,25,26)(H2,22,23,27).
What are the key properties of 4-[[[3-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]methyl]benzoic acid?
4-[[[3-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]methyl]benzoic acid has a molecular weight of 367.45 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122085263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).