2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

C21H34N4O2 — CID 119109310

IUPAC2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCN1CCN(CCCNCc2ccccc2OCC(=O)N2CCCC2)CC1
InChIInChI=1S/C21H34N4O2/c1-23-13-15-24(16-14-23)10-6-9-22-17-19-7-2-3-8-20(19)27-18-21(26)25-11-4-5-12-25/h2-3,7-8,22H,4-6,9-18H2,1H3
InChIKeyLNTQKKXLIKPGCH-UHFFFAOYSA-N
MW374.53 g/mol
LogP1.41
Rot. Bonds9

About 2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 119109310) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID119109310
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCN1CCN(CCCNCc2ccccc2OCC(=O)N2CCCC2)CC1
InChIInChI=1S/C21H34N4O2/c1-23-13-15-24(16-14-23)10-6-9-22-17-19-7-2-3-8-20(19)27-18-21(26)25-11-4-5-12-25/h2-3,7-8,22H,4-6,9-18H2,1H3
InChIKeyLNTQKKXLIKPGCH-UHFFFAOYSA-N
XLogP1.41
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-ethylbutylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119124991
2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol
CID 28656653
2-[2-[[2-(2-methoxy-5-methylphenyl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119109358
1-morpholin-4-yl-2-[2-(propylaminomethyl)phenoxy]ethanone
CID 43277297
2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 111469398
2-[2-[[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119125956
3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 28657649
N-[(2-propan-2-yloxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43225581
N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 62438868
N-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]ethanamine
CID 62438685
2-[4-fluoro-2-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 107695945
2-[2-[[[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 32663181

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 119109310) is 2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is CN1CCN(CCCNCc2ccccc2OCC(=O)N2CCCC2)CC1.
What is the InChIKey of 2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is LNTQKKXLIKPGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-23-13-15-24(16-14-23)10-6-9-22-17-19-7-2-3-8-20(19)27-18-21(26)25-11-4-5-12-25/h2-3,7-8,22H,4-6,9-18H2,1H3.
What are the key properties of 2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 374.53 g/mol, XLogP of 1.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 119109310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).