4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-pentan-3-ylbenzamide

C29H41N3O2 — CID 5471113

IUPAC4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-pentan-3-ylbenzamide
SMILESC=CCN1C[C@H](C)N(C(c2ccc(C(=O)NC(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIInChI=1S/C29H41N3O2/c1-7-17-31-19-22(5)32(20-21(31)4)28(25-11-10-12-27(18-25)34-6)23-13-15-24(16-14-23)29(33)30-26(8-2)9-3/h7,10-16,18,21-22,26,28H,1,8-9,17,19-20H2,2-6H3,(H,30,33)/t21-,22+,28?/m1/s1
InChIKeyCFWRGFJCHUHGTL-YDOMFUIGSA-N
MW463.67 g/mol
LogP5.28
Rot. Bonds10

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

4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-pentan-3-ylbenzamide (PubChem CID 5471113) has the molecular formula C29H41N3O2 and a molecular weight of 463.67 g/mol. Its IUPAC name is 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-pentan-3-ylbenzamide.

Molecular Properties

Compound Name4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-pentan-3-ylbenzamide
PubChem CID5471113
Molecular FormulaC29H41N3O2
Molecular Weight463.67 g/mol
Exact Mass463.32
IUPAC Name4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-pentan-3-ylbenzamide
SMILESC=CCN1C[C@H](C)N(C(c2ccc(C(=O)NC(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIInChI=1S/C29H41N3O2/c1-7-17-31-19-22(5)32(20-21(31)4)28(25-11-10-12-27(18-25)34-6)23-13-15-24(16-14-23)29(33)30-26(8-2)9-3/h7,10-16,18,21-22,26,28H,1,8-9,17,19-20H2,2-6H3,(H,30,33)/t21-,22+,28?/m1/s1
InChIKeyCFWRGFJCHUHGTL-YDOMFUIGSA-N
XLogP5.28
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 55.28
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 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-pentan-3-ylbenzamide?
The IUPAC name of 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-pentan-3-ylbenzamide (CID 5471113) is 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-pentan-3-ylbenzamide.
What is the SMILES notation for 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-pentan-3-ylbenzamide?
The canonical SMILES for 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-pentan-3-ylbenzamide is C=CCN1C[C@H](C)N(C(c2ccc(C(=O)NC(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C.
What is the InChIKey of 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-pentan-3-ylbenzamide?
The InChIKey is CFWRGFJCHUHGTL-YDOMFUIGSA-N. The full InChI is InChI=1S/C29H41N3O2/c1-7-17-31-19-22(5)32(20-21(31)4)28(25-11-10-12-27(18-25)34-6)23-13-15-24(16-14-23)29(33)30-26(8-2)9-3/h7,10-16,18,21-22,26,28H,1,8-9,17,19-20H2,2-6H3,(H,30,33)/t21-,22+,28?/m1/s1.
What are the key properties of 4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-pentan-3-ylbenzamide?
4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-pentan-3-ylbenzamide has a molecular weight of 463.67 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 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-prop-2-enylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N-pentan-3-ylbenzamide is sourced from PubChem (CID 5471113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).