5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid

C21H24N4O4 — CID 122101982

IUPAC5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)C1
InChIInChI=1S/C21H24N4O4/c1-14-10-15(19(26)27)13-25(12-14)21(29)24-18-9-5-8-17(11-18)23-20(28)22-16-6-3-2-4-7-16/h2-9,11,14-15H,10,12-13H2,1H3,(H,24,29)(H,26,27)(H2,22,23,28)
InChIKeyHLZGAZOPURUXOM-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.91
Rot. Bonds4

About 5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid

5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122101982) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122101982
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)C1
InChIInChI=1S/C21H24N4O4/c1-14-10-15(19(26)27)13-25(12-14)21(29)24-18-9-5-8-17(11-18)23-20(28)22-16-6-3-2-4-7-16/h2-9,11,14-15H,10,12-13H2,1H3,(H,24,29)(H,26,27)(H2,22,23,28)
InChIKeyHLZGAZOPURUXOM-UHFFFAOYSA-N
XLogP3.91
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122102444
1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101767
1-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102694
1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102071
1-[(3,5-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101962
3-[(3,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 61192662
1-[[3-(cyclopentylsulfanylmethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102453
1-[(4-chloro-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102090
1-[(2,6-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101826
1-[[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103014
1-[[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102191
1-[(2,6-diethylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101857

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid (CID 122101982) is 5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)C1.
What is the InChIKey of 5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is HLZGAZOPURUXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-14-10-15(19(26)27)13-25(12-14)21(29)24-18-9-5-8-17(11-18)23-20(28)22-16-6-3-2-4-7-16/h2-9,11,14-15H,10,12-13H2,1H3,(H,24,29)(H,26,27)(H2,22,23,28).
What are the key properties of 5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid?
5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 396.45 g/mol, XLogP of 3.91, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122101982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).