4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid

C22H29N3O3 — CID 170325231

IUPAC4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(N2CCN(C(=O)O)CC2CC)c(CN)c1
InChIInChI=1S/C22H29N3O3/c1-3-18-15-24(22(26)27)11-12-25(18)20-10-9-16(13-17(20)14-23)19-7-5-6-8-21(19)28-4-2/h5-10,13,18H,3-4,11-12,14-15,23H2,1-2H3,(H,26,27)
InChIKeySBQJTVJHKVBGBE-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.79
Rot. Bonds6

About 4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid

4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid (PubChem CID 170325231) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
PubChem CID170325231
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(N2CCN(C(=O)O)CC2CC)c(CN)c1
InChIInChI=1S/C22H29N3O3/c1-3-18-15-24(22(26)27)11-12-25(18)20-10-9-16(13-17(20)14-23)19-7-5-6-8-21(19)28-4-2/h5-10,13,18H,3-4,11-12,14-15,23H2,1-2H3,(H,26,27)
InChIKeySBQJTVJHKVBGBE-UHFFFAOYSA-N
XLogP3.79
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
CID 170325188
4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carbaldehyde
CID 170576612
(3R)-4-[2-cyano-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
CID 170325131
(2-chloro-4-methylphenyl)-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-hydroxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone
CID 162009365
N-(2-aminoethyl)-2-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide
CID 146361589
N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide
CID 146361597
N-(2-aminoethyl)-N-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide
CID 170325016
2-[[2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)phenyl]methylamino]ethyl 2,2,2-trifluoroacetate
CID 146361532
[(3R)-4-[2-(aminomethyl)-4-(2-pyrrolidin-1-yl-3-pyridinyl)phenyl]-3-ethylpiperazin-1-yl]-[4-chloro-2-(trifluoromethyl)phenyl]methanone
CID 146361629
N-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propyl]-N-[2-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide
CID 170325267
N-(2-aminoethyl)-6-[4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide
CID 175106109
6-(2-ethoxyphenyl)-3-[(2R)-2-ethyl-4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 146361405

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid (CID 170325231) is 4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid is CCOc1ccccc1-c1ccc(N2CCN(C(=O)O)CC2CC)c(CN)c1.
What is the InChIKey of 4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid?
The InChIKey is SBQJTVJHKVBGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-3-18-15-24(22(26)27)11-12-25(18)20-10-9-16(13-17(20)14-23)19-7-5-6-8-21(19)28-4-2/h5-10,13,18H,3-4,11-12,14-15,23H2,1-2H3,(H,26,27).
What are the key properties of 4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid?
4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid has a molecular weight of 383.49 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 170325231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).