ethyl 4-[1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate;oxalate

C29H35N3O8-2 — CID 20980140

IUPACethyl 4-[1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate;oxalate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)CC1.O=C([O-])C(=O)[O-]
InChIInChI=1S/C27H35N3O4.C2H2O4/c1-2-33-27(32)30-17-15-29(16-18-30)26(31)24-11-13-28(14-12-24)20-23-9-6-10-25(19-23)34-21-22-7-4-3-5-8-22;3-1(4)2(5)6/h3-10,19,24H,2,11-18,20-21H2,1H3;(H,3,4)(H,5,6)/p-2
InChIKeyOHMMRTOUNMIFFG-UHFFFAOYSA-L
MW553.61 g/mol
LogP0.26
Rot. Bonds7

About ethyl 4-[1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate;oxalate

ethyl 4-[1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate;oxalate (PubChem CID 20980140) has the molecular formula C29H35N3O8-2 and a molecular weight of 553.61 g/mol. Its IUPAC name is ethyl 4-[1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate;oxalate.

Molecular Properties

Compound Nameethyl 4-[1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate;oxalate
PubChem CID20980140
Molecular FormulaC29H35N3O8-2
Molecular Weight553.61 g/mol
Exact Mass553.24
IUPAC Nameethyl 4-[1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate;oxalate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)CC1.O=C([O-])C(=O)[O-]
InChIInChI=1S/C27H35N3O4.C2H2O4/c1-2-33-27(32)30-17-15-29(16-18-30)26(31)24-11-13-28(14-12-24)20-23-9-6-10-25(19-23)34-21-22-7-4-3-5-8-22;3-1(4)2(5)6/h3-10,19,24H,2,11-18,20-21H2,1H3;(H,3,4)(H,5,6)/p-2
InChIKeyOHMMRTOUNMIFFG-UHFFFAOYSA-L
XLogP0.26
TPSA142.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 43920601
[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 3493340
oxalic acid;[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 163328359
oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 23724163
[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 43922406
(4-ethylpiperazin-1-yl)-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 795804
4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carboxylic acid
CID 68724845
N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 1076504
N-benzyl-N-methyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 1076502
N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 51361887
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 2903661
(4-methylpiperidin-1-yl)-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methanone;hydrochloride
CID 163328056

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate;oxalate?
The IUPAC name of ethyl 4-[1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate;oxalate (CID 20980140) is ethyl 4-[1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate;oxalate.
What is the SMILES notation for ethyl 4-[1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate;oxalate?
The canonical SMILES for ethyl 4-[1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate;oxalate is CCOC(=O)N1CCN(C(=O)C2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)CC1.O=C([O-])C(=O)[O-].
What is the InChIKey of ethyl 4-[1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate;oxalate?
The InChIKey is OHMMRTOUNMIFFG-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H35N3O4.C2H2O4/c1-2-33-27(32)30-17-15-29(16-18-30)26(31)24-11-13-28(14-12-24)20-23-9-6-10-25(19-23)34-21-22-7-4-3-5-8-22;3-1(4)2(5)6/h3-10,19,24H,2,11-18,20-21H2,1H3;(H,3,4)(H,5,6)/p-2.
What are the key properties of ethyl 4-[1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate;oxalate?
ethyl 4-[1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate;oxalate has a molecular weight of 553.61 g/mol, XLogP of 0.26, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate;oxalate is sourced from PubChem (CID 20980140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).