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

C21H28N4O3 — CID 170325188

IUPAC4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)O)CC2CC)c(CN)c1
InChIInChI=1S/C21H28N4O3/c1-3-17-14-24(21(26)27)10-11-25(17)19-8-7-15(12-16(19)13-22)18-6-5-9-23-20(18)28-4-2/h5-9,12,17H,3-4,10-11,13-14,22H2,1-2H3,(H,26,27)
InChIKeyQIYHTXHOBBLDTC-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.18
Rot. Bonds6

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

4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]-3-ethylpiperazine-1-carboxylic acid (PubChem CID 170325188) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]-3-ethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
PubChem CID170325188
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)O)CC2CC)c(CN)c1
InChIInChI=1S/C21H28N4O3/c1-3-17-14-24(21(26)27)10-11-25(17)19-8-7-15(12-16(19)13-22)18-6-5-9-23-20(18)28-4-2/h5-9,12,17H,3-4,10-11,13-14,22H2,1-2H3,(H,26,27)
InChIKeyQIYHTXHOBBLDTC-UHFFFAOYSA-N
XLogP3.18
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
CID 170325231
tert-butyl 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate
CID 170576656
[(3R)-4-[4-(2-ethoxy-3-pyridinyl)-2-[(iodoamino)methyl]phenyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone
CID 170421844
2-[(2R)-4-[2-(dimethylamino)-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
CID 175101552
N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
CID 146361611
N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-(2-methoxy-4-methylbenzoyl)piperazin-1-yl]benzamide
CID 146361508
4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carbaldehyde
CID 170576612
[(3R)-4-[2-(aminomethyl)-4-(2-pyrrolidin-1-yl-3-pyridinyl)phenyl]-3-ethylpiperazin-1-yl]-[4-chloro-2-(trifluoromethyl)phenyl]methanone
CID 146361629
(3R)-4-[2-cyano-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
CID 170325131
N-(2-aminoethyl)-2-[(2R)-4-(4-chloro-2-cyanobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
CID 146361676
2-[(2R)-4-[2-(azetidin-1-yl)-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-5-(2-ethoxy-3-pyridinyl)benzamide
CID 146361385
N-[[(2R)-azetidin-2-yl]methyl]-2-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxy-3-pyridinyl)benzamide
CID 146361658

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]-3-ethylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]-3-ethylpiperazine-1-carboxylic acid (CID 170325188) is 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]-3-ethylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]-3-ethylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]-3-ethylpiperazine-1-carboxylic acid is CCOc1ncccc1-c1ccc(N2CCN(C(=O)O)CC2CC)c(CN)c1.
What is the InChIKey of 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]-3-ethylpiperazine-1-carboxylic acid?
The InChIKey is QIYHTXHOBBLDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-3-17-14-24(21(26)27)10-11-25(17)19-8-7-15(12-16(19)13-22)18-6-5-9-23-20(18)28-4-2/h5-9,12,17H,3-4,10-11,13-14,22H2,1-2H3,(H,26,27).
What are the key properties of 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]-3-ethylpiperazine-1-carboxylic acid?
4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]-3-ethylpiperazine-1-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-4-(2-ethoxy-3-pyridinyl)phenyl]-3-ethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 170325188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).