4-[(R)-[(2S,5R)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide

C34H45N3O2 — CID 10602225

IUPAC4-[(R)-[(2S,5R)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc([C@H](c2cccc(OC)c2)N2C[C@@H](C)N(CCCc3ccccc3)C[C@@H]2C)cc1
InChIInChI=1S/C34H45N3O2/c1-6-35(7-2)34(38)30-20-18-29(19-21-30)33(31-16-11-17-32(23-31)39-5)37-25-26(3)36(24-27(37)4)22-12-15-28-13-9-8-10-14-28/h8-11,13-14,16-21,23,26-27,33H,6-7,12,15,22,24-25H2,1-5H3/t26-,27+,33-/m1/s1
InChIKeyFBWUFLYPVWIVGR-OEYLZLLESA-N
MW527.75 g/mol
LogP6.29
Rot. Bonds11

About 4-[(R)-[(2S,5R)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide

4-[(R)-[(2S,5R)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide (PubChem CID 10602225) has the molecular formula C34H45N3O2 and a molecular weight of 527.75 g/mol. Its IUPAC name is 4-[(R)-[(2S,5R)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[(R)-[(2S,5R)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
PubChem CID10602225
Molecular FormulaC34H45N3O2
Molecular Weight527.75 g/mol
Exact Mass527.35
IUPAC Name4-[(R)-[(2S,5R)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc([C@H](c2cccc(OC)c2)N2C[C@@H](C)N(CCCc3ccccc3)C[C@@H]2C)cc1
InChIInChI=1S/C34H45N3O2/c1-6-35(7-2)34(38)30-20-18-29(19-21-30)33(31-16-11-17-32(23-31)39-5)37-25-26(3)36(24-27(37)4)22-12-15-28-13-9-8-10-14-28/h8-11,13-14,16-21,23,26-27,33H,6-7,12,15,22,24-25H2,1-5H3/t26-,27+,33-/m1/s1
InChIKeyFBWUFLYPVWIVGR-OEYLZLLESA-N
XLogP6.29
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[(2S,5R)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[(R)-[(2S,5R)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide (CID 10602225) is 4-[(R)-[(2S,5R)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[(R)-[(2S,5R)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[(R)-[(2S,5R)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc([C@H](c2cccc(OC)c2)N2C[C@@H](C)N(CCCc3ccccc3)C[C@@H]2C)cc1.
What is the InChIKey of 4-[(R)-[(2S,5R)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
The InChIKey is FBWUFLYPVWIVGR-OEYLZLLESA-N. The full InChI is InChI=1S/C34H45N3O2/c1-6-35(7-2)34(38)30-20-18-29(19-21-30)33(31-16-11-17-32(23-31)39-5)37-25-26(3)36(24-27(37)4)22-12-15-28-13-9-8-10-14-28/h8-11,13-14,16-21,23,26-27,33H,6-7,12,15,22,24-25H2,1-5H3/t26-,27+,33-/m1/s1.
What are the key properties of 4-[(R)-[(2S,5R)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide?
4-[(R)-[(2S,5R)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide has a molecular weight of 527.75 g/mol, XLogP of 6.29, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[(2S,5R)-2,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 10602225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).