(3R)-3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid

C20H29N3O3 — CID 97147798

IUPAC(3R)-3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CCCN(C(=O)c2ccc(N3CCN(C)CC3)cc2)C1
InChIInChI=1S/C20H29N3O3/c1-3-20(19(25)26)9-4-10-23(15-20)18(24)16-5-7-17(8-6-16)22-13-11-21(2)12-14-22/h5-8H,3-4,9-15H2,1-2H3,(H,25,26)/t20-/m1/s1
InChIKeyXNMGZRAWHWEXBH-HXUWFJFHSA-N
MW359.47 g/mol
LogP2.16
Rot. Bonds4

About (3R)-3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid

(3R)-3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid (PubChem CID 97147798) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (3R)-3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid
PubChem CID97147798
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(3R)-3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CCCN(C(=O)c2ccc(N3CCN(C)CC3)cc2)C1
InChIInChI=1S/C20H29N3O3/c1-3-20(19(25)26)9-4-10-23(15-20)18(24)16-5-7-17(8-6-16)22-13-11-21(2)12-14-22/h5-8H,3-4,9-15H2,1-2H3,(H,25,26)/t20-/m1/s1
InChIKeyXNMGZRAWHWEXBH-HXUWFJFHSA-N
XLogP2.16
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(cyclopropylmethyl)-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 97110078
3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid
CID 63134440
3-ethyl-1-(3-morpholin-4-ylbenzoyl)piperidine-3-carboxylic acid
CID 72939313
1-(3,5-dimethylbenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63134169
3-ethyl-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
CID 63138089
1-(4-carbamoylphenyl)-3-ethylpiperidine-3-carboxylic acid
CID 63136354
1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63134559
3-ethyl-1-(4-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 107670785
3-ethyl-1-(4-propan-2-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63146683
3-ethyl-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 55164529
3-ethyl-1-(2-methylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 63134182
3-ethyl-1-(5-hydroxypyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 63850482

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid (CID 97147798) is (3R)-3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid is CC[C@@]1(C(=O)O)CCCN(C(=O)c2ccc(N3CCN(C)CC3)cc2)C1.
What is the InChIKey of (3R)-3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is XNMGZRAWHWEXBH-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-3-20(19(25)26)9-4-10-23(15-20)18(24)16-5-7-17(8-6-16)22-13-11-21(2)12-14-22/h5-8H,3-4,9-15H2,1-2H3,(H,25,26)/t20-/m1/s1.
What are the key properties of (3R)-3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid?
(3R)-3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 359.47 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 97147798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).