2-(1,4-dibenzylpiperazin-2-yl)-N-methylethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol

C34H50N4O4 — CID 176953057

IUPAC2-(1,4-dibenzylpiperazin-2-yl)-N-methylethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
SMILESCNCCC1CN(Cc2ccccc2)CCN1Cc1ccccc1.COc1ccc(C)cc1.O=CO.OC1CCNC1
InChIInChI=1S/C21H29N3.C8H10O.C4H9NO.CH2O2/c1-22-13-12-21-18-23(16-19-8-4-2-5-9-19)14-15-24(21)17-20-10-6-3-7-11-20;1-7-3-5-8(9-2)6-4-7;6-4-1-2-5-3-4;2-1-3/h2-11,21-22H,12-18H2,1H3;3-6H,1-2H3;4-6H,1-3H2;1H,(H,2,3)
InChIKeyDLBWOIPPKQBWQD-UHFFFAOYSA-N
MW578.80 g/mol
LogP4.03
Rot. Bonds8

About 2-(1,4-dibenzylpiperazin-2-yl)-N-methylethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol

2-(1,4-dibenzylpiperazin-2-yl)-N-methylethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol (PubChem CID 176953057) has the molecular formula C34H50N4O4 and a molecular weight of 578.80 g/mol. Its IUPAC name is 2-(1,4-dibenzylpiperazin-2-yl)-N-methylethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol.

Molecular Properties

Compound Name2-(1,4-dibenzylpiperazin-2-yl)-N-methylethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
PubChem CID176953057
Molecular FormulaC34H50N4O4
Molecular Weight578.80 g/mol
Exact Mass578.38
IUPAC Name2-(1,4-dibenzylpiperazin-2-yl)-N-methylethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
SMILESCNCCC1CN(Cc2ccccc2)CCN1Cc1ccccc1.COc1ccc(C)cc1.O=CO.OC1CCNC1
InChIInChI=1S/C21H29N3.C8H10O.C4H9NO.CH2O2/c1-22-13-12-21-18-23(16-19-8-4-2-5-9-19)14-15-24(21)17-20-10-6-3-7-11-20;1-7-3-5-8(9-2)6-4-7;6-4-1-2-5-3-4;2-1-3/h2-11,21-22H,12-18H2,1H3;3-6H,1-2H3;4-6H,1-3H2;1H,(H,2,3)
InChIKeyDLBWOIPPKQBWQD-UHFFFAOYSA-N
XLogP4.03
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.80
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-cyclobutyl-N-methylmethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
CID 176952176
formic acid;1-methoxy-4-methylbenzene;N-methyl-1-(4-methylpyrrolidin-3-yl)methanamine;pyrrolidin-3-ol
CID 176952556
formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol
CID 176952716
methyl 2-(1,4-dibenzylpiperazin-2-yl)acetate
CID 22710010
N,5-dimethyl-1,2-oxazol-3-amine;ethane;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
CID 176952495
2-[(2S)-1-[(4-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51635847
1-chloro-4-methylbenzene;1-(4-chlorophenyl)-N-methylmethanamine;formic acid;pyrrolidin-3-ol
CID 176952574
2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 98573625
2-[[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methoxyphenol
CID 45180634
1-[3-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]ethanone
CID 93233365
2-[(2R)-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 98566789
2-[(2S)-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 28730365

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dibenzylpiperazin-2-yl)-N-methylethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol?
The IUPAC name of 2-(1,4-dibenzylpiperazin-2-yl)-N-methylethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol (CID 176953057) is 2-(1,4-dibenzylpiperazin-2-yl)-N-methylethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol.
What is the SMILES notation for 2-(1,4-dibenzylpiperazin-2-yl)-N-methylethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol?
The canonical SMILES for 2-(1,4-dibenzylpiperazin-2-yl)-N-methylethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol is CNCCC1CN(Cc2ccccc2)CCN1Cc1ccccc1.COc1ccc(C)cc1.O=CO.OC1CCNC1.
What is the InChIKey of 2-(1,4-dibenzylpiperazin-2-yl)-N-methylethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol?
The InChIKey is DLBWOIPPKQBWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3.C8H10O.C4H9NO.CH2O2/c1-22-13-12-21-18-23(16-19-8-4-2-5-9-19)14-15-24(21)17-20-10-6-3-7-11-20;1-7-3-5-8(9-2)6-4-7;6-4-1-2-5-3-4;2-1-3/h2-11,21-22H,12-18H2,1H3;3-6H,1-2H3;4-6H,1-3H2;1H,(H,2,3).
What are the key properties of 2-(1,4-dibenzylpiperazin-2-yl)-N-methylethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol?
2-(1,4-dibenzylpiperazin-2-yl)-N-methylethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol has a molecular weight of 578.80 g/mol, XLogP of 4.03, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dibenzylpiperazin-2-yl)-N-methylethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol is sourced from PubChem (CID 176953057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).