1-benzoyl-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid;dihydrochloride

C30H35Cl2N3O4 — CID 67038346

IUPAC1-benzoyl-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C1CN(C2CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)CCN1C(=O)c1ccccc1
InChIInChI=1S/C30H33N3O4.2ClH/c34-29(24-7-3-1-4-8-24)33-20-19-32(22-28(33)30(35)36)25-15-17-31(18-16-25)21-23-11-13-27(14-12-23)37-26-9-5-2-6-10-26;;/h1-14,25,28H,15-22H2,(H,35,36);2*1H
InChIKeyMFYPISZXMQQPOM-UHFFFAOYSA-N
MW572.53 g/mol
LogP5.20
Rot. Bonds7

About 1-benzoyl-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid;dihydrochloride

1-benzoyl-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid;dihydrochloride (PubChem CID 67038346) has the molecular formula C30H35Cl2N3O4 and a molecular weight of 572.53 g/mol. Its IUPAC name is 1-benzoyl-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name1-benzoyl-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid;dihydrochloride
PubChem CID67038346
Molecular FormulaC30H35Cl2N3O4
Molecular Weight572.53 g/mol
Exact Mass571.20
IUPAC Name1-benzoyl-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C1CN(C2CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)CCN1C(=O)c1ccccc1
InChIInChI=1S/C30H33N3O4.2ClH/c34-29(24-7-3-1-4-8-24)33-20-19-32(22-28(33)30(35)36)25-15-17-31(18-16-25)21-23-11-13-27(14-12-23)37-26-9-5-2-6-10-26;;/h1-14,25,28H,15-22H2,(H,35,36);2*1H
InChIKeyMFYPISZXMQQPOM-UHFFFAOYSA-N
XLogP5.20
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid;dihydrochloride?
The IUPAC name of 1-benzoyl-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid;dihydrochloride (CID 67038346) is 1-benzoyl-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid;dihydrochloride.
What is the SMILES notation for 1-benzoyl-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid;dihydrochloride?
The canonical SMILES for 1-benzoyl-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid;dihydrochloride is Cl.Cl.O=C(O)C1CN(C2CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)CCN1C(=O)c1ccccc1.
What is the InChIKey of 1-benzoyl-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid;dihydrochloride?
The InChIKey is MFYPISZXMQQPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4.2ClH/c34-29(24-7-3-1-4-8-24)33-20-19-32(22-28(33)30(35)36)25-15-17-31(18-16-25)21-23-11-13-27(14-12-23)37-26-9-5-2-6-10-26;;/h1-14,25,28H,15-22H2,(H,35,36);2*1H.
What are the key properties of 1-benzoyl-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid;dihydrochloride?
1-benzoyl-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid;dihydrochloride has a molecular weight of 572.53 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 67038346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).