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

C20H29N3O3 — CID 72922089

IUPAC3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid
SMILESCCC1(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)
InChIKeyXNMGZRAWHWEXBH-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.16
Rot. Bonds4

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

3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid (PubChem CID 72922089) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid
PubChem CID72922089
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid
SMILESCCC1(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)
InChIKeyXNMGZRAWHWEXBH-UHFFFAOYSA-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

Ethyl 1-[4-(pentanoylamino)benzoyl]-3-piperidinecarboxylate
CID 2957284
2-(4-Methyl-piperidin-1-yl)-N-[4-(piperidine-1-carbonyl)-phenyl]-acetamide
CID 24746961
5-Oxo-5-{[4-(1-piperidinylcarbonyl)phenyl]amino}pentanoic acid
CID 892450
1-[4-(4-Acetylphenyl)piperazin-1-yl]hexan-1-one
CID 137638143
5-(4-Dimethylaminobenzoyl)aminovaleric acid
CID 10563578
N,N-diethyl-4-{[4-(phenylmethyl)piperazin-1-yl]carbonyl}aniline
CID 1202369
7-(4-(Dimethylamino)benzamido)heptanoic acid
CID 10541690
2-[(3R,4S)-1-benzoyl-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313320
2-[(3R,4S)-1-(4-fluorobenzoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313327
4-[4-(2-Phenylacetyl)piperazin-1-yl]benzoic acid
CID 28801263
2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 28959943
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 28959946

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid (CID 72922089) is 3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(C(=O)c2ccc(N3CCN(C)CC3)cc2)C1.
What is the InChIKey of 3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is XNMGZRAWHWEXBH-UHFFFAOYSA-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).
What are the key properties of 3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid?
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 3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 72922089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).