1-[4-(2-aminoethylamino)-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

C23H34N8O3 — CID 155415195

IUPAC1-[4-(2-aminoethylamino)-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
SMILESCCOc1ccccc1N1CCN(c2nc(NCCN)nc(N3CCC(C(=O)O)CC3)n2)CC1
InChIInChI=1S/C23H34N8O3/c1-2-34-19-6-4-3-5-18(19)29-13-15-31(16-14-29)23-27-21(25-10-9-24)26-22(28-23)30-11-7-17(8-12-30)20(32)33/h3-6,17H,2,7-16,24H2,1H3,(H,32,33)(H,25,26,27,28)
InChIKeyYQLKXKUDNBNGKJ-UHFFFAOYSA-N
MW470.58 g/mol
LogP1.27
Rot. Bonds9

About 1-[4-(2-aminoethylamino)-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid

1-[4-(2-aminoethylamino)-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 155415195) has the molecular formula C23H34N8O3 and a molecular weight of 470.58 g/mol. Its IUPAC name is 1-[4-(2-aminoethylamino)-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-aminoethylamino)-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
PubChem CID155415195
Molecular FormulaC23H34N8O3
Molecular Weight470.58 g/mol
Exact Mass470.28
IUPAC Name1-[4-(2-aminoethylamino)-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
SMILESCCOc1ccccc1N1CCN(c2nc(NCCN)nc(N3CCC(C(=O)O)CC3)n2)CC1
InChIInChI=1S/C23H34N8O3/c1-2-34-19-6-4-3-5-18(19)29-13-15-31(16-14-29)23-27-21(25-10-9-24)26-22(28-23)30-11-7-17(8-12-30)20(32)33/h3-6,17H,2,7-16,24H2,1H3,(H,32,33)(H,25,26,27,28)
InChIKeyYQLKXKUDNBNGKJ-UHFFFAOYSA-N
XLogP1.27
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[4-[4-[(2,3-dihydroxybenzoyl)amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
CID 167214903
1-[4-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
CID 167214897
1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 164929662
1-[4-chloro-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-3-fluoroazetidine-3-carboxylic acid
CID 164929652
ethyl 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-methylpyrimidine-5-carboxylate
CID 75400034
1-[1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 6471615
[(1S,3R,4R)-3-amino-4-methoxycyclohexyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 155493423
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4605707
1-[2-[4-(2-ethoxyphenyl)phenyl]quinolin-4-yl]piperidine-4-carboxylic acid
CID 143206525
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903659
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903657
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-(3-phenylpropylamino)-1,3,5-triazin-2-yl]hydroxylamine
CID 134108275

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethylamino)-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(2-aminoethylamino)-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid (CID 155415195) is 1-[4-(2-aminoethylamino)-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(2-aminoethylamino)-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(2-aminoethylamino)-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid is CCOc1ccccc1N1CCN(c2nc(NCCN)nc(N3CCC(C(=O)O)CC3)n2)CC1.
What is the InChIKey of 1-[4-(2-aminoethylamino)-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is YQLKXKUDNBNGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8O3/c1-2-34-19-6-4-3-5-18(19)29-13-15-31(16-14-29)23-27-21(25-10-9-24)26-22(28-23)30-11-7-17(8-12-30)20(32)33/h3-6,17H,2,7-16,24H2,1H3,(H,32,33)(H,25,26,27,28).
What are the key properties of 1-[4-(2-aminoethylamino)-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid?
1-[4-(2-aminoethylamino)-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 470.58 g/mol, XLogP of 1.27, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethylamino)-6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 155415195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).