5-methyl-1-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid

C20H28N4O4 — CID 122123920

IUPAC5-methyl-1-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NC(C)c2ccc(N3CCCNC3=O)cc2)C1
InChIInChI=1S/C20H28N4O4/c1-13-10-16(18(25)26)12-23(11-13)20(28)22-14(2)15-4-6-17(7-5-15)24-9-3-8-21-19(24)27/h4-7,13-14,16H,3,8-12H2,1-2H3,(H,21,27)(H,22,28)(H,25,26)
InChIKeyWUJPAZZTUCWPMS-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.42
Rot. Bonds4

About 5-methyl-1-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid

5-methyl-1-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122123920) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 5-methyl-1-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122123920
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name5-methyl-1-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NC(C)c2ccc(N3CCCNC3=O)cc2)C1
InChIInChI=1S/C20H28N4O4/c1-13-10-16(18(25)26)12-23(11-13)20(28)22-14(2)15-4-6-17(7-5-15)24-9-3-8-21-19(24)27/h4-7,13-14,16H,3,8-12H2,1-2H3,(H,21,27)(H,22,28)(H,25,26)
InChIKeyWUJPAZZTUCWPMS-UHFFFAOYSA-N
XLogP2.42
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121901
1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122124004
5-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 167901294
1-[1-(2-bromophenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121905
(3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119655
5-methyl-1-(3-methylbutan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122121872
1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011943
5-methyl-1-(1-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 122122525
N-[(1S)-1-phenylethyl]-3-piperidin-1-ylazetidine-1-carboxamide
CID 122568655
5-methyl-1-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122122332
1-[1-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 66196818
5-methyl-1-(1-phenylmethoxypropan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122122970

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid (CID 122123920) is 5-methyl-1-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)NC(C)c2ccc(N3CCCNC3=O)cc2)C1.
What is the InChIKey of 5-methyl-1-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is WUJPAZZTUCWPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-13-10-16(18(25)26)12-23(11-13)20(28)22-14(2)15-4-6-17(7-5-15)24-9-3-8-21-19(24)27/h4-7,13-14,16H,3,8-12H2,1-2H3,(H,21,27)(H,22,28)(H,25,26).
What are the key properties of 5-methyl-1-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid?
5-methyl-1-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 388.47 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122123920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).