N-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide

C29H33N3O2 — CID 67729046

IUPACN-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide
SMILESC=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)N(C(=O)c2ccccc2)c2ccccc2)C[C@H]1C
InChIInChI=1S/C29H33N3O2/c1-4-18-30-20-23(3)31(21-22(30)2)28(25-14-11-17-27(33)19-25)32(26-15-9-6-10-16-26)29(34)24-12-7-5-8-13-24/h4-17,19,22-23,28,33H,1,18,20-21H2,2-3H3/t22-,23+,28-/m1/s1
InChIKeyNJKSIKJMBWQFBD-AWVRMFGXSA-N
MW455.60 g/mol
LogP5.32
Rot. Bonds7

About N-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide

N-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide (PubChem CID 67729046) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is N-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide.

Molecular Properties

Compound NameN-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide
PubChem CID67729046
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC NameN-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide
SMILESC=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)N(C(=O)c2ccccc2)c2ccccc2)C[C@H]1C
InChIInChI=1S/C29H33N3O2/c1-4-18-30-20-23(3)31(21-22(30)2)28(25-14-11-17-27(33)19-25)32(26-15-9-6-10-16-26)29(34)24-12-7-5-8-13-24/h4-17,19,22-23,28,33H,1,18,20-21H2,2-3H3/t22-,23+,28-/m1/s1
InChIKeyNJKSIKJMBWQFBD-AWVRMFGXSA-N
XLogP5.32
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide?
The IUPAC name of N-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide (CID 67729046) is N-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide.
What is the SMILES notation for N-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide?
The canonical SMILES for N-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide is C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)N(C(=O)c2ccccc2)c2ccccc2)C[C@H]1C.
What is the InChIKey of N-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide?
The InChIKey is NJKSIKJMBWQFBD-AWVRMFGXSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-4-18-30-20-23(3)31(21-22(30)2)28(25-14-11-17-27(33)19-25)32(26-15-9-6-10-16-26)29(34)24-12-7-5-8-13-24/h4-17,19,22-23,28,33H,1,18,20-21H2,2-3H3/t22-,23+,28-/m1/s1.
What are the key properties of N-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide?
N-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide has a molecular weight of 455.60 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-phenylbenzamide is sourced from PubChem (CID 67729046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).