1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid

C18H26N2O3 — CID 110495277

IUPAC1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
SMILESCC(C)C(=O)N(C)Cc1cccc(N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C18H26N2O3/c1-13(2)17(21)19(3)12-14-5-4-6-16(11-14)20-9-7-15(8-10-20)18(22)23/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,22,23)
InChIKeyIOGOZYDEDGQWOX-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.60
Rot. Bonds5

About 1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid

1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid (PubChem CID 110495277) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
PubChem CID110495277
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
SMILESCC(C)C(=O)N(C)Cc1cccc(N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C18H26N2O3/c1-13(2)17(21)19(3)12-14-5-4-6-16(11-14)20-9-7-15(8-10-20)18(22)23/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,22,23)
InChIKeyIOGOZYDEDGQWOX-UHFFFAOYSA-N
XLogP2.60
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495363
1-[3-[[[4-(dimethylamino)-3-methylbenzoyl]-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495411
1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495389
1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495402
1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495412
1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110504593
1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495365
1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495379
1-[3-[[(3,4-dimethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110504610
1-(3-methylphenyl)piperidine-4-carboxylic acid
CID 59023368
N-[[3-(aminomethyl)phenyl]methyl]-N,2-dimethylpropanamide
CID 43248598
N-benzyl-N-methyl-2-(4-phenylpiperazin-1-yl)propanamide
CID 42858943

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid (CID 110495277) is 1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid is CC(C)C(=O)N(C)Cc1cccc(N2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid?
The InChIKey is IOGOZYDEDGQWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13(2)17(21)19(3)12-14-5-4-6-16(11-14)20-9-7-15(8-10-20)18(22)23/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,22,23).
What are the key properties of 1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid?
1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 318.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 110495277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).