1-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

C22H25N3O4 — CID 122102694

IUPAC1-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2cccc(C(=O)NCc3ccccc3)c2)C1
InChIInChI=1S/C22H25N3O4/c1-15-10-18(21(27)28)14-25(13-15)22(29)24-19-9-5-8-17(11-19)20(26)23-12-16-6-3-2-4-7-16/h2-9,11,15,18H,10,12-14H2,1H3,(H,23,26)(H,24,29)(H,27,28)
InChIKeyYOGGVVFNJFSBLY-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.19
Rot. Bonds5

About 1-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122102694) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122102694
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name1-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2cccc(C(=O)NCc3ccccc3)c2)C1
InChIInChI=1S/C22H25N3O4/c1-15-10-18(21(27)28)14-25(13-15)22(29)24-19-9-5-8-17(11-19)20(26)23-12-16-6-3-2-4-7-16/h2-9,11,15,18H,10,12-14H2,1H3,(H,23,26)(H,24,29)(H,27,28)
InChIKeyYOGGVVFNJFSBLY-UHFFFAOYSA-N
XLogP3.19
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-(ethylcarbamoyl)phenyl]methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122290
5-methyl-1-[[3-(phenylcarbamoylamino)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122101982
5-methyl-1-[[3-(pyridine-2-carbonylamino)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122353
3-[(3,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 61192662
1-[[3-(cyclopentylsulfanylmethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102453
5-methyl-1-[[3-(4-methylpiperidin-1-yl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122102444
5-methyl-1-[3-(propanoylamino)benzoyl]piperidine-3-carboxylic acid
CID 122118740
N-[3-[[[3-(cyclohexanecarbonylamino)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55862384
5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841
5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122480
1-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076552
1-[2-(3-methoxycarbonylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123341

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122102694) is 1-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)Nc2cccc(C(=O)NCc3ccccc3)c2)C1.
What is the InChIKey of 1-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is YOGGVVFNJFSBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-15-10-18(21(27)28)14-25(13-15)22(29)24-19-9-5-8-17(11-19)20(26)23-12-16-6-3-2-4-7-16/h2-9,11,15,18H,10,12-14H2,1H3,(H,23,26)(H,24,29)(H,27,28).
What are the key properties of 1-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 395.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122102694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).