[3-amino-2-[4-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] acetate

C24H38N4O3 — CID 174693978

IUPAC[3-amino-2-[4-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] acetate
SMILESCC(=O)OCC(C(N)=O)N1CCC(CCN2CCN(c3cc(C)cc(C)c3)CC2)CC1
InChIInChI=1S/C24H38N4O3/c1-18-14-19(2)16-22(15-18)27-12-10-26(11-13-27)7-4-21-5-8-28(9-6-21)23(24(25)30)17-31-20(3)29/h14-16,21,23H,4-13,17H2,1-3H3,(H2,25,30)
InChIKeyMTCGJRVLWSVTHW-UHFFFAOYSA-N
MW430.59 g/mol
LogP1.94
Rot. Bonds8

About [3-amino-2-[4-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] acetate

[3-amino-2-[4-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] acetate (PubChem CID 174693978) has the molecular formula C24H38N4O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is [3-amino-2-[4-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] acetate.

Molecular Properties

Compound Name[3-amino-2-[4-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] acetate
PubChem CID174693978
Molecular FormulaC24H38N4O3
Molecular Weight430.59 g/mol
Exact Mass430.29
IUPAC Name[3-amino-2-[4-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] acetate
SMILESCC(=O)OCC(C(N)=O)N1CCC(CCN2CCN(c3cc(C)cc(C)c3)CC2)CC1
InChIInChI=1S/C24H38N4O3/c1-18-14-19(2)16-22(15-18)27-12-10-26(11-13-27)7-4-21-5-8-28(9-6-21)23(24(25)30)17-31-20(3)29/h14-16,21,23H,4-13,17H2,1-3H3,(H2,25,30)
InChIKeyMTCGJRVLWSVTHW-UHFFFAOYSA-N
XLogP1.94
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[4-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] acetate?
The IUPAC name of [3-amino-2-[4-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] acetate (CID 174693978) is [3-amino-2-[4-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] acetate.
What is the SMILES notation for [3-amino-2-[4-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] acetate?
The canonical SMILES for [3-amino-2-[4-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] acetate is CC(=O)OCC(C(N)=O)N1CCC(CCN2CCN(c3cc(C)cc(C)c3)CC2)CC1.
What is the InChIKey of [3-amino-2-[4-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] acetate?
The InChIKey is MTCGJRVLWSVTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3/c1-18-14-19(2)16-22(15-18)27-12-10-26(11-13-27)7-4-21-5-8-28(9-6-21)23(24(25)30)17-31-20(3)29/h14-16,21,23H,4-13,17H2,1-3H3,(H2,25,30).
What are the key properties of [3-amino-2-[4-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] acetate?
[3-amino-2-[4-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] acetate has a molecular weight of 430.59 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-[4-[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxopropyl] acetate is sourced from PubChem (CID 174693978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).