3-[[(2S)-2-hydroxypropyl]amino]-4-(4-phenylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

C17H21N3O3 — CID 98300515

IUPAC3-[[(2S)-2-hydroxypropyl]amino]-4-(4-phenylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESC[C@H](O)CNc1c(N2CCN(c3ccccc3)CC2)c(=O)c1=O
InChIInChI=1S/C17H21N3O3/c1-12(21)11-18-14-15(17(23)16(14)22)20-9-7-19(8-10-20)13-5-3-2-4-6-13/h2-6,12,18,21H,7-11H2,1H3/t12-/m0/s1
InChIKeyNUTHQPDZLNWBTE-LBPRGKRZSA-N
MW315.37 g/mol
LogP0.40
Rot. Bonds5

About 3-[[(2S)-2-hydroxypropyl]amino]-4-(4-phenylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

3-[[(2S)-2-hydroxypropyl]amino]-4-(4-phenylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (PubChem CID 98300515) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[[(2S)-2-hydroxypropyl]amino]-4-(4-phenylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(2S)-2-hydroxypropyl]amino]-4-(4-phenylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
PubChem CID98300515
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name3-[[(2S)-2-hydroxypropyl]amino]-4-(4-phenylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESC[C@H](O)CNc1c(N2CCN(c3ccccc3)CC2)c(=O)c1=O
InChIInChI=1S/C17H21N3O3/c1-12(21)11-18-14-15(17(23)16(14)22)20-9-7-19(8-10-20)13-5-3-2-4-6-13/h2-6,12,18,21H,7-11H2,1H3/t12-/m0/s1
InChIKeyNUTHQPDZLNWBTE-LBPRGKRZSA-N
XLogP0.40
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(2R)-2-hydroxypropyl]amino]cyclobut-3-ene-1,2-dione
CID 71964870
3-(4-phenylpiperazin-1-yl)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369125
3-(4-benzylpiperazin-1-yl)-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione
CID 53371340
3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione
CID 98210424
3-[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]-N-[(1S)-1-phenylethyl]propanamide
CID 92680309
3-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 98231510
1-(4-pyrrolidin-1-ylanilino)propan-2-ol
CID 63179506
3-(4-methylpiperazin-1-yl)-4-(2-phenoxyethylamino)cyclobut-3-ene-1,2-dione
CID 51044335
3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
CID 98232553
3-[(2-fluorophenyl)methylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
CID 53368046
1-(4-piperidin-1-ylanilino)propan-2-ol
CID 63179403
3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(cyclopropylmethylamino)cyclobut-3-ene-1,2-dione
CID 53367674

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-hydroxypropyl]amino]-4-(4-phenylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(2S)-2-hydroxypropyl]amino]-4-(4-phenylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (CID 98300515) is 3-[[(2S)-2-hydroxypropyl]amino]-4-(4-phenylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(2S)-2-hydroxypropyl]amino]-4-(4-phenylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(2S)-2-hydroxypropyl]amino]-4-(4-phenylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is C[C@H](O)CNc1c(N2CCN(c3ccccc3)CC2)c(=O)c1=O.
What is the InChIKey of 3-[[(2S)-2-hydroxypropyl]amino]-4-(4-phenylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is NUTHQPDZLNWBTE-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-12(21)11-18-14-15(17(23)16(14)22)20-9-7-19(8-10-20)13-5-3-2-4-6-13/h2-6,12,18,21H,7-11H2,1H3/t12-/m0/s1.
What are the key properties of 3-[[(2S)-2-hydroxypropyl]amino]-4-(4-phenylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
3-[[(2S)-2-hydroxypropyl]amino]-4-(4-phenylpiperazin-1-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 315.37 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-hydroxypropyl]amino]-4-(4-phenylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 98300515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).