1-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol

C23H34N4O3 — CID 91091190

IUPAC1-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol
SMILESCNCc1cc(O)n(CCCN2CCN(c3ccccc3OCC3CC3)CC2)c1O
InChIInChI=1S/C23H34N4O3/c1-24-16-19-15-22(28)27(23(19)29)10-4-9-25-11-13-26(14-12-25)20-5-2-3-6-21(20)30-17-18-7-8-18/h2-3,5-6,15,18,24,28-29H,4,7-14,16-17H2,1H3
InChIKeyQOWCLMIMUPSEDS-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.62
Rot. Bonds10

About 1-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol

1-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol (PubChem CID 91091190) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol
PubChem CID91091190
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name1-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol
SMILESCNCc1cc(O)n(CCCN2CCN(c3ccccc3OCC3CC3)CC2)c1O
InChIInChI=1S/C23H34N4O3/c1-24-16-19-15-22(28)27(23(19)29)10-4-9-25-11-13-26(14-12-25)20-5-2-3-6-21(20)30-17-18-7-8-18/h2-3,5-6,15,18,24,28-29H,4,7-14,16-17H2,1H3
InChIKeyQOWCLMIMUPSEDS-UHFFFAOYSA-N
XLogP2.62
TPSA73.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propan-1-amine
CID 21473467
3-[(cyclopropylamino)methyl]-1-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione;hydrochloride
CID 69434763
1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-[(propan-2-ylamino)methyl]pyrrole-2,5-diol
CID 91490823
3-[(cyclopropylamino)methyl]-1-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 91524025
1-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 91082184
1-[2-(1,3-dioxolan-2-yl)ethyl]-4-(2-ethoxyphenyl)piperazine
CID 86795517
2-[3-[4-(2-hexoxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91375367
4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoic acid
CID 119134368
1-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine
CID 127033889
1-methyl-4-[2-[6-(4-phenylpiperidin-1-yl)hexoxy]phenyl]piperazine
CID 57233729
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 33055181
1-[3-[4-(3-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methylpyrrole-2,5-diol
CID 90973410

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol?
The IUPAC name of 1-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol (CID 91091190) is 1-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol?
The canonical SMILES for 1-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol is CNCc1cc(O)n(CCCN2CCN(c3ccccc3OCC3CC3)CC2)c1O.
What is the InChIKey of 1-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol?
The InChIKey is QOWCLMIMUPSEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-24-16-19-15-22(28)27(23(19)29)10-4-9-25-11-13-26(14-12-25)20-5-2-3-6-21(20)30-17-18-7-8-18/h2-3,5-6,15,18,24,28-29H,4,7-14,16-17H2,1H3.
What are the key properties of 1-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol?
1-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol has a molecular weight of 414.55 g/mol, XLogP of 2.62, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propyl]-3-(methylaminomethyl)pyrrole-2,5-diol is sourced from PubChem (CID 91091190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).