ethyl 1-[2-[(2R)-1,4-dimethylpiperazin-2-yl]acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

C25H39N3O3 — CID 30704717

IUPACethyl 1-[2-[(2R)-1,4-dimethylpiperazin-2-yl]acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)C[C@@H]2CN(C)CCN2C)CC1
InChIInChI=1S/C25H39N3O3/c1-4-31-24(30)25(12-8-11-21-9-6-5-7-10-21)13-15-28(16-14-25)23(29)19-22-20-26(2)17-18-27(22)3/h5-7,9-10,22H,4,8,11-20H2,1-3H3/t22-/m1/s1
InChIKeyXYEVPSAARMLIEA-JOCHJYFZSA-N
MW429.61 g/mol
LogP2.82
Rot. Bonds8

About ethyl 1-[2-[(2R)-1,4-dimethylpiperazin-2-yl]acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

ethyl 1-[2-[(2R)-1,4-dimethylpiperazin-2-yl]acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate (PubChem CID 30704717) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is ethyl 1-[2-[(2R)-1,4-dimethylpiperazin-2-yl]acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(2R)-1,4-dimethylpiperazin-2-yl]acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
PubChem CID30704717
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Nameethyl 1-[2-[(2R)-1,4-dimethylpiperazin-2-yl]acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)C[C@@H]2CN(C)CCN2C)CC1
InChIInChI=1S/C25H39N3O3/c1-4-31-24(30)25(12-8-11-21-9-6-5-7-10-21)13-15-28(16-14-25)23(29)19-22-20-26(2)17-18-27(22)3/h5-7,9-10,22H,4,8,11-20H2,1-3H3/t22-/m1/s1
InChIKeyXYEVPSAARMLIEA-JOCHJYFZSA-N
XLogP2.82
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(cyclohex-3-ene-1-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
CID 45238431
ethyl 4-(3-phenylpropyl)-1-[(3S)-1-propan-2-ylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 25487830
ethyl 1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
CID 25450718
ethyl 1-(5-methoxyfuran-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
CID 42527197
ethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate
CID 159021181
ethyl 4-(3-phenylpropyl)-1-[(3R)-thiolan-3-yl]piperidine-4-carboxylate
CID 25386680
1-(1,4-dimethylpiperazin-2-yl)-4-phenylbutan-2-one
CID 115414666
ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42384189
ethyl 1-(oxolane-3-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 45190006
ethyl 1-cyclobutyl-4-(2-phenylethyl)piperidine-4-carboxylate
CID 26333828
ethyl (3R)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 95220722
ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylate
CID 42245625

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(2R)-1,4-dimethylpiperazin-2-yl]acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(2R)-1,4-dimethylpiperazin-2-yl]acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate (CID 30704717) is ethyl 1-[2-[(2R)-1,4-dimethylpiperazin-2-yl]acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(2R)-1,4-dimethylpiperazin-2-yl]acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(2R)-1,4-dimethylpiperazin-2-yl]acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate is CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)C[C@@H]2CN(C)CCN2C)CC1.
What is the InChIKey of ethyl 1-[2-[(2R)-1,4-dimethylpiperazin-2-yl]acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate?
The InChIKey is XYEVPSAARMLIEA-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-4-31-24(30)25(12-8-11-21-9-6-5-7-10-21)13-15-28(16-14-25)23(29)19-22-20-26(2)17-18-27(22)3/h5-7,9-10,22H,4,8,11-20H2,1-3H3/t22-/m1/s1.
What are the key properties of ethyl 1-[2-[(2R)-1,4-dimethylpiperazin-2-yl]acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate?
ethyl 1-[2-[(2R)-1,4-dimethylpiperazin-2-yl]acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate has a molecular weight of 429.61 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(2R)-1,4-dimethylpiperazin-2-yl]acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate is sourced from PubChem (CID 30704717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).