ethyl 4-(3-phenylpropyl)-1-[(3S)-1-propan-2-ylpiperidine-3-carbonyl]piperidine-4-carboxylate

C26H40N2O3 — CID 25487830

IUPACethyl 4-(3-phenylpropyl)-1-[(3S)-1-propan-2-ylpiperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)[C@H]2CCCN(C(C)C)C2)CC1
InChIInChI=1S/C26H40N2O3/c1-4-31-25(30)26(14-8-12-22-10-6-5-7-11-22)15-18-27(19-16-26)24(29)23-13-9-17-28(20-23)21(2)3/h5-7,10-11,21,23H,4,8-9,12-20H2,1-3H3/t23-/m0/s1
InChIKeyBDKZTZNCZILFNN-QHCPKHFHSA-N
MW428.62 g/mol
LogP4.30
Rot. Bonds8

About ethyl 4-(3-phenylpropyl)-1-[(3S)-1-propan-2-ylpiperidine-3-carbonyl]piperidine-4-carboxylate

ethyl 4-(3-phenylpropyl)-1-[(3S)-1-propan-2-ylpiperidine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 25487830) has the molecular formula C26H40N2O3 and a molecular weight of 428.62 g/mol. Its IUPAC name is ethyl 4-(3-phenylpropyl)-1-[(3S)-1-propan-2-ylpiperidine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-phenylpropyl)-1-[(3S)-1-propan-2-ylpiperidine-3-carbonyl]piperidine-4-carboxylate
PubChem CID25487830
Molecular FormulaC26H40N2O3
Molecular Weight428.62 g/mol
Exact Mass428.30
IUPAC Nameethyl 4-(3-phenylpropyl)-1-[(3S)-1-propan-2-ylpiperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)[C@H]2CCCN(C(C)C)C2)CC1
InChIInChI=1S/C26H40N2O3/c1-4-31-25(30)26(14-8-12-22-10-6-5-7-11-22)15-18-27(19-16-26)24(29)23-13-9-17-28(20-23)21(2)3/h5-7,10-11,21,23H,4,8-9,12-20H2,1-3H3/t23-/m0/s1
InChIKeyBDKZTZNCZILFNN-QHCPKHFHSA-N
XLogP4.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(cyclohex-3-ene-1-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
CID 45238431
ethyl 1-(oxolane-3-carbonyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 45190006
ethyl 1-[2-[(2R)-1,4-dimethylpiperazin-2-yl]acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
CID 30704717
ethyl 4-(3-phenylpropyl)-1-[(3R)-thiolan-3-yl]piperidine-4-carboxylate
CID 25386680
ethyl 1-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
CID 25450718
ethyl 1-cyclobutyl-4-(2-phenylethyl)piperidine-4-carboxylate
CID 26333828
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
N-(2-phenylethyl)-1-propan-2-ylpiperidine-3-carboxamide
CID 59279121
ethyl (3S)-1-(2-methoxyacetyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 42384189
ethyl 4-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 99948993
ethyl 4-[(3S)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 99948995

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-phenylpropyl)-1-[(3S)-1-propan-2-ylpiperidine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-(3-phenylpropyl)-1-[(3S)-1-propan-2-ylpiperidine-3-carbonyl]piperidine-4-carboxylate (CID 25487830) is ethyl 4-(3-phenylpropyl)-1-[(3S)-1-propan-2-ylpiperidine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-(3-phenylpropyl)-1-[(3S)-1-propan-2-ylpiperidine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-(3-phenylpropyl)-1-[(3S)-1-propan-2-ylpiperidine-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)[C@H]2CCCN(C(C)C)C2)CC1.
What is the InChIKey of ethyl 4-(3-phenylpropyl)-1-[(3S)-1-propan-2-ylpiperidine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is BDKZTZNCZILFNN-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H40N2O3/c1-4-31-25(30)26(14-8-12-22-10-6-5-7-11-22)15-18-27(19-16-26)24(29)23-13-9-17-28(20-23)21(2)3/h5-7,10-11,21,23H,4,8-9,12-20H2,1-3H3/t23-/m0/s1.
What are the key properties of ethyl 4-(3-phenylpropyl)-1-[(3S)-1-propan-2-ylpiperidine-3-carbonyl]piperidine-4-carboxylate?
ethyl 4-(3-phenylpropyl)-1-[(3S)-1-propan-2-ylpiperidine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 428.62 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-phenylpropyl)-1-[(3S)-1-propan-2-ylpiperidine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 25487830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).